N-butyl-4-chloro-1-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 622781
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc2c(n1C)cccc2Cl)Cc1ccncc1
• InChI: InChI=1S/C20H22ClN3O/c1-3-4-12-24(14-15-8-10-22-11-9-15)20(25)19-13-16-17(21)6-5-7-18(16)23(19)2/h5-11,13H,3-4,12,14H2,1-2H3
• InChIKey: PRYSMSYZMXRADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-chloro-1-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-butyl-4-chloro-1-methyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: N-butyl-4-chloro-1-methyl-N-(pyridin-4-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): 3.8388212
• LogD (pH = 7.4): 3.9468021
• Log P: 3.9484217
• 摩尔折射率: 101.9246 cm^3
• 极化性: 39.909782 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6