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

• ChemBase编号: 596701
• 分子式: C17H12N4O3S
• 平均质量: 352.36718
• 单一同位素质量: 352.06301126
• SMILES: n1c(onc1CNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1sccc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H12N4O3S/c22-15-8-11(10-4-1-2-5-12(10)19-15)16(23)18-9-14-20-17(24-21-14)13-6-3-7-25-13/h1-8H,9H2,(H,18,23)(H,19,22)
• InChIKey: LBSPMZDUJGBBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4533877
• LogD (pH = 7.4): 2.453386
• Log P: 2.453388
• 摩尔折射率: 104.7282 cm^3
• 极化性: 34.75069 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: 1.62
• LOG S: -3.15
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4