N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 539283
• 分子式: C26H26ClN3O2S
• 平均质量: 480.02154
• 单一同位素质量: 479.14342577
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(Cl)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H26ClN3O2S/c1-17-8-9-19-13-21(25(29-23(19)12-17)20-6-4-7-22(27)14-20)15-30(10-5-11-32-3)26(31)24-16-33-18(2)28-24/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3
• InChIKey: NESVHCDEBFPPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4829865
• LogD (pH = 7.4): 5.4845796
• Log P: 5.4846
• 摩尔折射率: 133.2599 cm^3
• 极化性: 53.38998 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.38
• LOG S: -5.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7