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

• ChemBase编号: 375841
• 分子式: C27H30N4O4S
• 平均质量: 506.6165
• 单一同位素质量: 506.19877646
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(n1)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C27H30N4O4S/c1-17-28-22(16-36-17)27(32)31(14-18-7-9-20(33-4)10-8-18)15-19-13-21-23(34-5)11-12-24(35-6)25(21)29-26(19)30(2)3/h7-13,16H,14-15H2,1-6H3
• InChIKey: IWUPCFAZWUQLHB-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.247344
• LogD (pH = 7.4): 4.2746744
• Log P: 4.2750344
• 摩尔折射率: 141.4851 cm^3
• 极化性: 54.56385 Å^3
• 极化表面积: 77.02 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: 4.66
• LOG S: -4.89
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5