N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-3-carboxamide

• ChemBase编号: 707791
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cn(c2c1cccc2)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cn(c2c1cccc2)C)C)C
• InChI: InChI=1S/C20H23N3O/c1-14-9-10-21-16(11-14)12-15(2)23(4)20(24)18-13-22(3)19-8-6-5-7-17(18)19/h5-11,13,15H,12H2,1-4H3
• InChIKey: LOVDOJKOCCQPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]indole-3-carboxamide
• 别名: N,1-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.151698
• LogD (pH = 7.4): 3.3457596
• Log P: 3.348958
• 摩尔折射率: 97.0059 cm^3
• 极化性: 37.99263 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4