N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 629084
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)N(Cc2c(C1)cccc2)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H25N3O2/c1-25-14-17-8-5-4-7-16(17)13-20(25)23(27)26(2)15-18-10-11-21(28-3)22-19(18)9-6-12-24-22/h4-12,20H,13-15H2,1-3H3
• InChIKey: QNKVAIRJAOZOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,2-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2256467
• LogD (pH = 7.4): 2.7623196
• Log P: 3.0093367
• 摩尔折射率: 110.3529 cm^3
• 极化性: 43.985786 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4