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

• ChemBase编号: 505862
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc2c(n1C)cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O/c1-3-11-22(14-15-7-6-10-20-13-15)19(23)18-12-16-8-4-5-9-17(16)21(18)2/h4-10,12-13H,3,11,14H2,1-2H3
• InChIKey: CVMARNHPWXMSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8275454
• LogD (pH = 7.4): 2.898799
• Log P: 2.8998084
• 摩尔折射率: 92.5188 cm^3
• 极化性: 36.224995 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5