6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 435966
• 分子式: C17H14F4N2O3
• 平均质量: 370.2982728
• 单一同位素质量: 370.0940552
• SMILES: c1(c(cc(o1)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C(F)(F)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cc(oc1C(F)(F)F)C)F
• InChI: InChI=1S/C17H14F4N2O3/c1-8-4-9(15(26-8)17(19,20)21)7-22-16(25)12-6-14(24)23-13-3-2-10(18)5-11(12)13/h2-5,12H,6-7H2,1H3,(H,22,25)(H,23,24)
• InChIKey: JXAKZQAZWRWZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.678934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1609282
• LogD (pH = 7.4): 2.1609263
• Log P: 2.1609282
• 摩尔折射率: 85.488 cm^3
• 极化性: 30.513462 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4