N-ethyl-N-[(2-fluorophenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 506594
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN2O/c1-4-23(12-15-7-5-6-8-17(15)21)20(24)19-14(3)16-11-13(2)9-10-18(16)22-19/h5-11,22H,4,12H2,1-3H3
• InChIKey: MRRFOHCUUIDCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(2-fluorophenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(2-fluorophenyl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-ethyl-N-(2-fluorobenzyl)-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741538
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5408273
• LogD (pH = 7.4): 4.540827
• Log P: 4.5408273
• 摩尔折射率: 95.5538 cm^3
• 极化性: 36.668304 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: 3.27
• LOG S: -4.36
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4