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

• ChemBase编号: 843874
• 分子式: C19H12F2N4O3
• 平均质量: 382.3203864
• 单一同位素质量: 382.0877467
• SMILES: c1(nc(no1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1c(F)cccc1F
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C19H12F2N4O3/c20-12-5-3-6-13(21)17(12)19-24-15(25-28-19)9-22-18(27)11-8-16(26)23-14-7-2-1-4-10(11)14/h1-8H,9H2,(H,22,27)(H,23,26)
• InChIKey: BVPRHTDDNADIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.823099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1076982
• LogD (pH = 7.4): 3.1076837
• Log P: 3.1076987
• 摩尔折射率: 108.2711 cm^3
• 极化性: 35.49444 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4