N,1,7-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 758200
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C23H27N3O/c1-16-8-7-11-18-13-21(26(4)22(16)18)23(27)25(3)15-20-12-17-9-5-6-10-19(17)14-24(20)2/h5-11,13,20H,12,14-15H2,1-4H3
• InChIKey: DHPNWKTYJNGTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-2-carboxamide
• 别名: N,1,7-trimethyl-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.689852
• LogD (pH = 7.4): 3.3947923
• Log P: 3.869872
• 摩尔折射率: 111.4432 cm^3
• 极化性: 43.39427 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3