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

• ChemBase编号: 535216
• 分子式: C28H32N4O3S
• 平均质量: 504.64368
• 单一同位素质量: 504.2195119
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1ccc(cc1)C)CCN(C)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C28H32N4O3S/c1-18-7-9-20(10-8-18)26-21(15-22-24(34-5)11-12-25(35-6)27(22)30-26)16-32(14-13-31(3)4)28(33)23-17-36-19(2)29-23/h7-12,15,17H,13-14,16H2,1-6H3
• InChIKey: DDDIOEXNYMRJMS-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.716651
• LogD (pH = 7.4): 3.4724884
• Log P: 4.570873
• 摩尔折射率: 143.4917 cm^3
• 极化性: 57.413315 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.29
• LOG S: -3.61
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6