N-butyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 766441
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1ncccc1)CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-4-5-13-24(14-17-9-6-7-12-22-17)21(25)19-11-8-10-18-15(2)16(3)23-20(18)19/h6-12,23H,4-5,13-14H2,1-3H3
• InChIKey: XKZHCTGYKKPJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-butyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-butyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.080349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9774806
• LogD (pH = 7.4): 3.9949272
• Log P: 3.9951546
• 摩尔折射率: 102.0143 cm^3
• 极化性: 39.836067 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: 3.16
• LOG S: -3.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6