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

• ChemBase编号: 592586
• 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(cc2C)C)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccccc1OC
• InChI: InChI=1S/C22H26N2O3/c1-14-11-15(2)20-18(12-14)16(3)21(23-20)22(26)24(9-10-25)13-17-7-5-6-8-19(17)27-4/h5-8,11-12,23,25H,9-10,13H2,1-4H3
• InChIKey: CURMLWSLWHVKPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7069652
• LogD (pH = 7.4): 3.7069652
• Log P: 3.7069654
• 摩尔折射率: 108.3855 cm^3
• 极化性: 41.92425 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6