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

• ChemBase编号: 702975
• 分子式: C27H29FN4O4S
• 平均质量: 524.6069632
• 单一同位素质量: 524.18935465
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1scnc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cncs1)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C27H29FN4O4S/c1-31(2)26-18(12-20-21(30-26)13-22(34-3)25(36-5)24(20)35-4)15-32(27(33)23-14-29-16-37-23)11-10-17-6-8-19(28)9-7-17/h6-9,12-14,16H,10-11,15H2,1-5H3
• InChIKey: GNKIXCCQTPFZTP-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.09215
• LogD (pH = 7.4): 4.2271285
• Log P: 4.329922
• 摩尔折射率: 142.1719 cm^3
• 极化性: 54.327763 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: 4.9
• LOG S: -5.42
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6