N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 615137
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H24N2O4/c1-13(14-6-9-19(26-4)20(12-14)27-5)22-21(24)18-11-15-10-16(25-3)7-8-17(15)23(18)2/h6-13H,1-5H3,(H,22,24)
• InChIKey: YPWLFOFGBLNTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.060415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9580357
• LogD (pH = 7.4): 2.9580357
• Log P: 2.9580357
• 摩尔折射率: 104.3148 cm^3
• 极化性: 40.956387 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6