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

• ChemBase编号: 605122
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1CC)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-3-16-17-9-5-6-10-18(17)22-20(16)21(25)23(12-13-24)14-15-8-4-7-11-19(15)26-2/h4-11,22,24H,3,12-14H2,1-2H3
• InChIKey: RPUXOWARQGAJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.390327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1246912
• LogD (pH = 7.4): 3.1246908
• Log P: 3.1246912
• 摩尔折射率: 102.9041 cm^3
• 极化性: 40.23795 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7