N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 573579
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccccc1OCC
• InChI: InChI=1S/C22H26N2O3/c1-4-27-20-8-6-5-7-17(20)14-24(11-12-25)22(26)21-16(3)18-13-15(2)9-10-19(18)23-21/h5-10,13,23,25H,4,11-12,14H2,1-3H3
• InChIKey: XQBCRQJCUUNTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-(2-hydroxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.731721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5503519
• LogD (pH = 7.4): 3.5503519
• Log P: 3.5503519
• 摩尔折射率: 108.0929 cm^3
• 极化性: 42.002846 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: 2.64
• LOG S: -4.13
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7