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

• ChemBase编号: 544160
• 分子式: C17H12N4O4
• 平均质量: 336.30158
• 单一同位素质量: 336.08585488
• SMILES: n1c(onc1CNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1occc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H12N4O4/c22-15-8-11(10-4-1-2-5-12(10)19-15)16(23)18-9-14-20-17(25-21-14)13-6-3-7-24-13/h1-8H,9H2,(H,18,23)(H,19,22)
• InChIKey: QOGHZHNTQMNUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.586345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.869353
• LogD (pH = 7.4): 1.8693507
• Log P: 1.8693533
• 摩尔折射率: 100.2292 cm^3
• 极化性: 32.964924 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.34
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 4