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

• ChemBase编号: 422940
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)C(C)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C27H35N3O3/c1-18(2)27(31)30(15-14-29(4)5)17-21-16-22-23(32-6)12-13-24(33-7)26(22)28-25(21)20-10-8-19(3)9-11-20/h8-13,16,18H,14-15,17H2,1-7H3
• InChIKey: UCBICJJWTPZAOV-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]-2-methylpropanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-2-methylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9378881
• LogD (pH = 7.4): 3.6936479
• Log P: 4.792513
• 摩尔折射率: 132.7455 cm^3
• 极化性: 54.074368 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.28
• LOG S: -3.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5