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

• ChemBase编号: 526892
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N2O2/c1-13-8-17(21-18(9-13)14(2)15(3)23-21)12-22-11-16-6-7-19(24-4)20(10-16)25-5/h6-10,22-23H,11-12H2,1-5H3
• InChIKey: HGVDRJVITJNUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.503345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2153989
• LogD (pH = 7.4): 2.6669047
• Log P: 4.2658916
• 摩尔折射率: 103.1636 cm^3
• 极化性: 40.71082 Å^3
• 极化表面积: 46.28 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: 3.76
• LOG S: -4.66
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 4