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

• ChemBase编号: 464064
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14N6O2S/c1-20-14(17-18-19-20)23-7-6-15-13(22)10-8-12(21)16-11-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,15,22)(H,16,21)
• InChIKey: JCCGWRLTGAHZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7389312
• LogD (pH = 7.4): 0.738931
• Log P: 0.7389315
• 摩尔折射率: 101.9983 cm^3
• 极化性: 32.442127 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.97
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5