N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 820252
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c1-13-8-9-14(2)19-18(13)15(3)20(23-19)21(26)24(10-11-25)12-16-6-4-5-7-17(16)22/h4-9,23,25H,10-12H2,1-3H3
• InChIKey: DHFQRTXLGQDITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.173021
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0073385
• LogD (pH = 7.4): 4.0073385
• Log P: 4.0073385
• 摩尔折射率: 102.1387 cm^3
• 极化性: 39.044178 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: 2.71
• LOG S: -4.1
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5