3-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 734849
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-18-21-11-5-6-12-22(21)26-23(18)24(28)27(17-20-10-7-14-25-16-20)15-13-19-8-3-2-4-9-19/h2-12,14,16,26H,13,15,17H2,1H3
• InChIKey: NYQQCKBVQXSADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.510598
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.251095
• LogD (pH = 7.4): 4.322348
• Log P: 4.3233576
• 摩尔折射率: 112.7583 cm^3
• 极化性: 44.015675 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6