5-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 656303
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(nc(on1)Cn1c2c(cc1)cccn2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1ccc2c1nccc2
• InChI: InChI=1S/C19H18N4O4/c1-24-14-7-6-13(16(25-2)17(14)26-3)18-21-15(27-22-18)11-23-10-8-12-5-4-9-20-19(12)23/h4-10H,11H2,1-3H3
• InChIKey: YPNCFEORWFJTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{pyrrolo[2,3-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.902441
• LogD (pH = 7.4): 2.9275384
• Log P: 2.9278693
• 摩尔折射率: 109.1933 cm^3
• 极化性: 38.286522 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.25
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6