N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 490429
• 分子式: C25H24ClN3O3S
• 平均质量: 481.99436
• 单一同位素质量: 481.12269032
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCOC)cc2c1cc(cc2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COCCCN(C(=O)c1scnc1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)Cl
• InChI: InChI=1S/C25H24ClN3O3S/c1-31-10-4-9-29(25(30)23-14-27-16-33-23)15-19-11-17-7-8-20(26)13-22(17)28-24(19)18-5-3-6-21(12-18)32-2/h3,5-8,11-14,16H,4,9-10,15H2,1-2H3
• InChIKey: WBUNLWBQNGMTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-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): 4.4364924
• LogD (pH = 7.4): 4.4370246
• Log P: 4.4370317
• 摩尔折射率: 130.3973 cm^3
• 极化性: 52.38411 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7