6-methoxy-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 824584
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c12C(C(=O)NCc3nc(C(F)(F)F)cc(n3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O3/c1-9-5-14(18(19,20)21)25-15(23-9)8-22-17(27)12-7-16(26)24-13-4-3-10(28-2)6-11(12)13/h3-6,12H,7-8H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: KVCXVWDWVGCOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.193971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8035977
• LogD (pH = 7.4): 1.8035417
• Log P: 1.8036056
• 摩尔折射率: 94.5887 cm^3
• 极化性: 34.555393 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.95
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5