N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 321786
• 分子式: C28H31FN4O4S
• 平均质量: 538.6335432
• 单一同位素质量: 538.20500471
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1csc(n1)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C28H31FN4O4S/c1-17-30-23(16-38-17)28(34)33(12-11-18-7-9-20(29)10-8-18)15-19-13-21-22(31-27(19)32(2)3)14-24(35-4)26(37-6)25(21)36-5/h7-10,13-14,16H,11-12,15H2,1-6H3
• InChIKey: DOGWDKHEGUMZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4686294
• LogD (pH = 7.4): 4.6036043
• Log P: 4.7063975
• 摩尔折射率: 146.4565 cm^3
• 极化性: 56.07948 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.4
• LOG S: -7.53
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6