N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 468520
• 分子式: C29H34N4O3S
• 平均质量: 518.67026
• 单一同位素质量: 518.23516197
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)Cc1nc(sc1)C)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1csc(n1)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C29H34N4O3S/c1-19-7-9-21(10-8-19)28-22(15-24-25(35-5)11-12-26(36-6)29(24)31-28)17-33(14-13-32(3)4)27(34)16-23-18-37-20(2)30-23/h7-12,15,18H,13-14,16-17H2,1-6H3
• InChIKey: IGCWRACCOPICPE-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6950572
• LogD (pH = 7.4): 3.4521573
• Log P: 4.5510383
• 摩尔折射率: 147.5431 cm^3
• 极化性: 59.46312 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.83
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7