N,1,7-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 840293
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc2c(n1C)c(C)ccc2)C)C
• InChI: InChI=1S/C21H25N3O/c1-14-9-10-22-18(11-14)12-16(3)23(4)21(25)19-13-17-8-6-7-15(2)20(17)24(19)5/h6-11,13,16H,12H2,1-5H3
• InChIKey: OMRCTIQJWOFRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]indole-2-carboxamide
• 别名: N,1,7-trimethyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-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): 3.5851207
• LogD (pH = 7.4): 3.7791822
• Log P: 3.7823806
• 摩尔折射率: 101.9246 cm^3
• 极化性: 39.758904 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: 2.36
• LOG S: -2.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4