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

• ChemBase编号: 494776
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C26H27N3O3S/c1-17-6-5-7-20(12-17)25-21(13-19-8-9-22(32-4)14-23(19)28-25)15-29(10-11-31-3)26(30)24-16-33-18(2)27-24/h5-9,12-14,16H,10-11,15H2,1-4H3
• InChIKey: YASBBNBOGSJRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6516333
• LogD (pH = 7.4): 4.6627803
• Log P: 4.6629243
• 摩尔折射率: 130.0529 cm^3
• 极化性: 52.209076 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.52
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6