2-(3,4-dimethoxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 720209
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H26N2O3/c1-13-8-17(22-18(9-13)14(2)15(3)24-22)12-23-21(25)11-16-6-7-19(26-4)20(10-16)27-5/h6-10,24H,11-12H2,1-5H3,(H,23,25)
• InChIKey: KAQJKGSSBRHIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.540732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7620242
• LogD (pH = 7.4): 3.7620242
• Log P: 3.7620242
• 摩尔折射率: 107.9421 cm^3
• 极化性: 42.191147 Å^3
• 极化表面积: 63.35 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: 3.4
• LOG S: -4.78
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 6