C42H39N3O8 Ntabwo Yashizweho
| Ibyingenzi Byumubiri | Agaciro | Imiterere |
| Uburemere bwa molekile | 713.78 | - |
| Ubucucike (Biteganijwe) | 1.315 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr |
| pKa (Byahanuwe) | 8.23 ± 0.10 | Ubushyuhe bwinshi bwa Acide: 25 ° C. |
Urwenya rwa Canonical O = C1NC (= O) N (C = C1C (= O) NCC2 = CC = CC = 3C = CC = CC32) C4OC (COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7) C (O) C4
Isomeric SMILES
C (OC [C @ H] 1O [C @ H] (C [C @@ H] 1O) N2C = C (C (C
InChI
InChI = 1S / C42H39N3O8 / c1-50-32-19-15-30 (16-20-32) 42 (29-12-4-3-5-13-29,31-17-21-33 (51-2) 22-18-31) 52-26-37-36 (46) 23-38 (53-37) 4 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-6-7-14-34 (27) 28 / h3-22,25,36-38,46H, 23-24,26H2,1-2H3, (H, 43,47,49) / t36-, 37 +, 38 + m
InChI Urufunguzo
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Ibyiza birahari |
| Ibinyabuzima |
| Ibyiza birahari |
| Imiti |
| Ubucucike |
| Lipinski |
| Imiterere ijyanye |
Ibinyabuzima
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ikintu cya Bioconcentration | 41700 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 41700 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 41700 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 41700 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 41700 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 41200 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 36900 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 18100 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 3290 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 718 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
.
Imiti
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Koc | 70600 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 70500 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 69700 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 62400 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 30600 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 5560 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 1210 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.38 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.38 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.38 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| logD | 6.38 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.38 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.38 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.33 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 6.02 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 5.28 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 4.62 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logP | 6.382 ± 0.644 | Ubushyuhe: 25 ° C. | (1) ACD |
| Mass Massins Solubility | 5.1 x 10-7 g / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.1 x 10-7 g / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.7 x 10-7 g / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 1.1 x 10-6 g / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 6.4 x 10-6 g / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 2.9 x 10-5 g / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 5.7 x 10-7 g / L. | Amazi adafite amazi pH 7.00; Ubushyuhe: 25 ° C. | (1) ACD |
| Molar Intrinsic Solubility | 7.1 x 10-10 mol / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.1 x 10-10 mol / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.1 x 10-10 mol / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.1 x 10-10 mol / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.1 x 10-10 mol / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.1 x 10-10 mol / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 7.2 x 10-10 mol / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 8.0 x 10-10 mol / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.6 x 10-9 mol / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 9.0 x 10-9 mol / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 4.1 x 10-8 mol / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 8.0 x 10-10 mol / L. | Amazi adafite amazi pH 7.00; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Uburemere bwa molekile | 713.78 | ||
| pKa | 8.23 ± 0.10 | Ubushyuhe bwinshi bwa Acide: 25 ° C. | (1) ACD |
| pKa | -1.90 ± 0.20 | Ubushyuhe bwibanze: 25 ° C. | (1) ACD |
.
Ubucucike
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubucucike | 1.315 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr | (1) ACD |
| Umubumbe wa Molar | 542.7 ± 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 | 6.382 ± 0.644 | Ubushyuhe: 25 ° C. | (1) ACD |
| Uburemere bwa molekile | 713.78 |
.
Imiterere ijyanye
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubuso bwa polarike | 136 A2 | (1) ACD | |
.
Spectra irahari
1H NMR
13C NMR
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