2-oxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 378821
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H14N6O2/c25-16-9-14(13-6-1-2-7-15(13)20-16)18(26)19-10-11-4-3-5-12(8-11)17-21-23-24-22-17/h1-9H,10H2,(H,19,26)(H,20,25)(H,21,22,23,24)
• InChIKey: KRADAIRZUDVYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.420254
• LogD (pH = 7.4): -0.08845572
• Log P: 1.5099962
• 摩尔折射率: 109.9721 cm^3
• 极化性: 35.96999 Å^3
• 极化表面积: 112.66 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: 3
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4