2-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 448710
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-8-6-9-17(14-16)22(25(2)3)23(27)26(4)15-18-11-12-20(28-5)21-19(18)10-7-13-24-21/h6-14,22H,15H2,1-5H3
• InChIKey: ITCUUQWKDAHFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5900395
• LogD (pH = 7.4): 3.1831617
• Log P: 3.4828696
• 摩尔折射率: 112.0845 cm^3
• 极化性: 44.645733 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6