3-ethyl-N-[(2-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 623036
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1c(F)cccc1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1ccccc1F)C
• InChI: InChI=1S/C19H19FN2O/c1-3-14-15-9-5-7-11-17(15)21-18(14)19(23)22(2)12-13-8-4-6-10-16(13)20/h4-11,21H,3,12H2,1-2H3
• InChIKey: OUCBWTQKDQPPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(2-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-[(2-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-(2-fluorobenzyl)-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40192
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.115166
• LogD (pH = 7.4): 4.115166
• Log P: 4.1151667
• 摩尔折射率: 90.365 cm^3
• 极化性: 34.903408 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: 2.81
• LOG S: -3.86
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4