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

• ChemBase编号: 762903
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cc(=O)[nH]c2c1cc(F)cc2)C
• InChI: InChI=1S/C18H18FN3O3/c1-10(2)5-12-7-13(25-22-12)9-20-18(24)15-8-17(23)21-16-4-3-11(19)6-14(15)16/h3-4,6-8,10H,5,9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: QEOGLZYVJRXOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[(3-isobutylisoxazol-5-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2201753
• LogD (pH = 7.4): 2.220177
• Log P: 2.2201784
• 摩尔折射率: 92.5138 cm^3
• 极化性: 33.63282 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5