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

• ChemBase编号: 552429
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN2O2/c1-13-15-7-3-5-9-17(15)21-18(13)19(24)22(10-11-23)12-14-6-2-4-8-16(14)20/h2-9,21,23H,10-12H2,1H3
• InChIKey: XGXDXJFAUVSYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9804957
• LogD (pH = 7.4): 2.9804955
• Log P: 2.9804957
• 摩尔折射率: 92.0563 cm^3
• 极化性: 35.51622 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5