N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 686734
• 分子式: C27H30N4O2S2
• 平均质量: 506.6827
• 单一同位素质量: 506.18101822
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1csc(n1)C)CCN(C)C
• InChI: InChI=1S/C27H30N4O2S2/c1-18-28-25(17-35-18)27(32)31(13-12-30(2)3)16-21-14-20-8-11-23(34-5)15-24(20)29-26(21)19-6-9-22(33-4)10-7-19/h6-11,14-15,17H,12-13,16H2,1-5H3
• InChIKey: JXOWQKTTZZWMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-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): 1.9869868
• LogD (pH = 7.4): 3.7449286
• Log P: 4.84334
• 摩尔折射率: 144.7462 cm^3
• 极化性: 58.020786 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6