N,3,5-trimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 638601
• 分子式: C20H19F3N2O
• 平均质量: 360.3728696
• 单一同位素质量: 360.1449479
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3N2O/c1-12-7-8-17-16(9-12)13(2)18(24-17)19(26)25(3)11-14-5-4-6-15(10-14)20(21,22)23/h4-10,24H,11H2,1-3H3
• InChIKey: PWGHQEXKHVGCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-[3-(trifluoromethyl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.74687
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9191656
• LogD (pH = 7.4): 4.9191656
• Log P: 4.9191656
• 摩尔折射率: 96.5625 cm^3
• 极化性: 36.101192 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.61
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4