N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 789365
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C25H31N3O3/c1-17-7-9-19(10-8-17)24-20(16-28(18(2)29)14-13-27(3)4)15-21-22(30-5)11-12-23(31-6)25(21)26-24/h7-12,15H,13-14,16H2,1-6H3
• InChIKey: MAAULGHQYFRHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.694355
• LogD (pH = 7.4): 2.4501126
• Log P: 3.5489907
• 摩尔折射率: 123.5441 cm^3
• 极化性: 50.381325 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -1.37
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5