N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 520933
• 分子式: C25H24ClN3O2S
• 平均质量: 465.99496
• 单一同位素质量: 465.1277757
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C25H24ClN3O2S/c1-16-5-4-6-19(11-16)24-20(12-18-7-8-21(26)13-22(18)28-24)14-29(9-10-31-3)25(30)23-15-32-17(2)27-23/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: KKJNDBMXNDIRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-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): 5.4239783
• LogD (pH = 7.4): 5.4246316
• Log P: 5.42464
• 摩尔折射率: 128.3945 cm^3
• 极化性: 51.548607 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.13
• LOG S: -5.5
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6