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

• ChemBase编号: 539214
• 分子式: C20H15F2N3O3
• 平均质量: 383.3482064
• 单一同位素质量: 383.1081478
• SMILES: c1(noc(c1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)c1c(F)cccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1onc(c1)c1ccccc1F)F
• InChI: InChI=1S/C20H15F2N3O3/c21-11-5-6-17-14(7-11)15(9-19(26)24-17)20(27)23-10-12-8-18(25-28-12)13-3-1-2-4-16(13)22/h1-8,15H,9-10H2,(H,23,27)(H,24,26)
• InChIKey: YBVKOSGFDLIBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.047828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4835958
• LogD (pH = 7.4): 2.4835873
• Log P: 2.483596
• 摩尔折射率: 98.2738 cm^3
• 极化性: 37.130306 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.55
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4