5-methoxy-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 328068
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(12-18-22-19(23-28-18)13-5-4-8-21-11-13)20(26)17-10-14-9-15(27-3)6-7-16(14)25(17)2/h4-11H,12H2,1-3H3
• InChIKey: MSZVZGIYDDXXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0848353
• LogD (pH = 7.4): 2.0905378
• Log P: 2.0906112
• 摩尔折射率: 115.0636 cm^3
• 极化性: 40.416695 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5