5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 788586
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H27N3O2/c1-24-14-17-8-6-5-7-16(17)11-19(24)15-25(2)23(27)22-13-18-12-20(28-4)9-10-21(18)26(22)3/h5-10,12-13,19H,11,14-15H2,1-4H3
• InChIKey: SSMHJCSEIQSMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-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): 1.023184
• LogD (pH = 7.4): 2.7268014
• Log P: 3.1987793
• 摩尔折射率: 112.8652 cm^3
• 极化性: 44.11427 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.83
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4