N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 841981
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1ccccc1Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-13-15-7-5-9-17(22)19(15)23-18(13)20(25)24(10-11-26-2)12-14-6-3-4-8-16(14)21/h3-9,23H,10-12H2,1-2H3
• InChIKey: QBDJJXDADPTSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide
• 别名: N-(2-chlorobenzyl)-7-fluoro-N-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.822527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.227667
• LogD (pH = 7.4): 4.2276525
• Log P: 4.227667
• 摩尔折射率: 101.6123 cm^3
• 极化性: 39.312588 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6