N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 480160
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ccc(F)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c1-13-10-14(2)19-18(11-13)15(3)20(23-19)21(26)24(8-9-25)12-16-4-6-17(22)7-5-16/h4-7,10-11,23,25H,8-9,12H2,1-3H3
• InChIKey: RVMRMTCSEJCVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033874
• 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: 39.04397 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