N-butyl-1,6-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 781155
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc2c(n1C)cc(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-4-5-12-24(15-17-8-10-22-11-9-17)21(25)20-14-18-7-6-16(2)13-19(18)23(20)3/h6-11,13-14H,4-5,12,15H2,1-3H3
• InChIKey: MFDNSBXJHGFUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1,6-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-butyl-1,6-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: N-butyl-1,6-dimethyl-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): 3.7481978
• LogD (pH = 7.4): 3.856179
• Log P: 3.8577986
• 摩尔折射率: 102.161 cm^3
• 极化性: 39.83553 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: 2.73
• LOG S: -2.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6