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

• ChemBase编号: 389894
• 分子式: C25H24ClN3O4S
• 平均质量: 497.99376
• 单一同位素质量: 497.11760494
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN(C(=O)c1scnc1)CCOC)c(ccc2OC)OC
• Canonical SMILES: COCCN(C(=O)c1scnc1)Cc1cc2c(OC)ccc(c2nc1c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C25H24ClN3O4S/c1-31-11-10-29(25(30)22-13-27-15-34-22)14-17-12-19-20(32-2)8-9-21(33-3)24(19)28-23(17)16-4-6-18(26)7-5-16/h4-9,12-13,15H,10-11,14H2,1-3H3
• InChIKey: MVJDJMASURKPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2190804
• LogD (pH = 7.4): 4.2193966
• Log P: 4.2194004
• 摩尔折射率: 131.9951 cm^3
• 极化性: 53.06635 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.25
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6