N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 461621
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: C(=O)(c1cc2n(ccc2cc1)C)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C22H25N3O/c1-23-11-10-16-8-9-18(13-21(16)23)22(26)25(3)15-20-12-17-6-4-5-7-19(17)14-24(20)2/h4-11,13,20H,12,14-15H2,1-3H3
• InChIKey: VXZVLZQJPZUVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-6-carboxamide
• 别名: N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.262208
• LogD (pH = 7.4): 2.965418
• Log P: 3.4364495
• 摩尔折射率: 106.5245 cm^3
• 极化性: 41.623108 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: 2.65
• LOG S: -4.0
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3