N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 559082
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N(Cc1c(OC)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)c2c(n1C)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C22H26N2O3/c1-16-18-10-6-7-11-19(18)23(2)21(16)22(25)24(13-14-26-3)15-17-9-5-8-12-20(17)27-4/h5-12H,13-15H2,1-4H3
• InChIKey: DLJQKOWDYLBRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1,3-dimethylindole-2-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(2-methoxyethyl)-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.546925
• LogD (pH = 7.4): 3.546925
• Log P: 3.546925
• 摩尔折射率: 107.951 cm^3
• 极化性: 42.074837 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7