N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 690892
• 分子式: C28H32N4O4S
• 平均质量: 520.64308
• 单一同位素质量: 520.21442652
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)Cc1nc(sc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1csc(n1)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C28H32N4O4S/c1-18-29-21(17-37-18)14-26(33)32(15-19-7-9-22(34-4)10-8-19)16-20-13-23-24(35-5)11-12-25(36-6)27(23)30-28(20)31(2)3/h7-13,17H,14-16H2,1-6H3
• InChIKey: WAUDNBFUCNXFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.22615
• LogD (pH = 7.4): 4.2548227
• Log P: 4.2552
• 摩尔折射率: 145.5365 cm^3
• 极化性: 56.604404 Å^3
• 极化表面积: 77.02 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: 4.44
• LOG S: -5.05
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6