N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 489771
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: C(=O)(N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1)c1scnc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)c1cncs1)C1CC1
• InChI: InChI=1S/C26H25N3O3S/c1-16-4-5-17-11-19(14-29(20-7-8-20)26(30)24-13-27-15-33-24)25(28-21(17)10-16)18-6-9-22(31-2)23(12-18)32-3/h4-6,9-13,15,20H,7-8,14H2,1-3H3
• InChIKey: NPOMEXLAWNERJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6290236
• LogD (pH = 7.4): 4.6411605
• Log P: 4.6413174
• 摩尔折射率: 128.3992 cm^3
• 极化性: 51.547745 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.96
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5