C38H37N3O8 Ntabwo Yashizweho
| Ibyingenzi Byumubiri | Agaciro | Imiterere |
| Uburemere bwa molekile | 663.72 | - |
| Ubucucike (Biteganijwe) | 1.304 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr |
| pKa (Byahanuwe) | 8.27 ± 0.10 | Ubushyuhe bwinshi bwa Acide: 25 ° C. |
Urwenya rwa Canonical O = C1NC (= O) N (C = C1C (= O) NCC = 2C = CC = CC2) C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3
Isomeric SMILES
C (OC [C @ H] 1O [C @ H] (C [C @@ H] 1O) N2C = C (C (NCC3 = CC = CC = C3)) = O) C (= O) NC2 = O)
InChI
InChI = 1S / C38H37N3O8 / c1-46-29-17-13-27 (14-18-29) 38 (26-11-7-4-8-12-26,28-15-19-30 (47-2) 20-16-28) 48-24-33-32 (42) 21-34 (49-33) 4 1-23-31 (36 (44) 40-37 (41) 45) 35 (43) 39-22-25-9-5-3-6-10-25 / h3-20,23,32-34,42H, 21-22,24H2,1-2H3, (H, 39,43) (H, 40,44,45) / t32-
, 33 +, 34 + / m0 / s1
InChI Urufunguzo
NZBGRVLZISPURB-LBFZIJHGSA-N
| Ibyiza birahari |
| Ibinyabuzima |
| Ibyiza birahari |
| Imiti |
| Ubucucike |
| Lipinski |
| Imiterere ijyanye |
Ibinyabuzima
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ikintu cya Bioconcentration | 5250 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 5250 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 5260 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 5260 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 5250 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 5200 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 4720 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 2460 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 466 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 96.9 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
.
Imiti
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Koc | 16000 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 15800 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 14400 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 7510 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 1420 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 296 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.20 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.20 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.20 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| logD | 5.20 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.20 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.19 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.15 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 4.87 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 4.15 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.46 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logP | 5.198 ± 0.644 | Ubushyuhe: 25 ° C. | (1) ACD |
| Mass Massins Solubility | 9.3 x 10-6 g / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 9.3 x 10-6 g / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 1.1 x 10-5 g / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 2.0 x 10-5 g / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 1.1 x 10-4 g / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-4 g / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 1.1 x 10-5 g / L. | Amazi adafite amazi pH 7.00; Ubushyuhe: 25 ° C. | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-8 mol / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.4 x 10-8 mol / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.6 x 10-8 mol / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 3.0 x 10-8 mol / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.6 x 10-7 mol / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.7 x 10-7 mol / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.6 x 10-8 mol / L. | Amazi adafite amazi pH 7.00; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Uburemere bwa molekile | 663.72 | ||
| pKa | 8.27 ± 0.10 | Ubushyuhe bwinshi bwa Acide: 25 ° C. | (1) ACD |
| pKa | -1.66 ± 0.20 | Ubushyuhe bwibanze: 25 ° C. | (1) ACD |
.
Ubucucike
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubucucike | 1.304 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr | (1) ACD |
| Umubumbe wa Molar | 508.6 ± 3.0 cm3 / mol | Ubushyuhe: 20 ° C; Kanda: 760 Torr | (1) ACD |
.
Lipinski
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Impapuro zishobora guhinduka | 13 | (1) ACD | |
| H Abakira | 11 | (1) ACD | |
| H Abaterankunga | 3 | (1) ACD | |
| H Abaterankunga / Abemera Sum | 14 | (1) ACD | |
| logP | 5.198 ± 0.644 | Ubushyuhe: 25 ° C. | (1) ACD |
| Uburemere bwa molekile | 663.72 |
.
Imiterere ijyanye
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubuso bwa polarike | 136 A2 | (1) ACD | |
.
Spectra irahari
1H NMR
13C NMR
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