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

• ChemBase编号: 325502
• 分子式: C14H15FN6O2S
• 平均质量: 350.3713032
• 单一同位素质量: 350.09612297
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSc1nnnn1C)F
• InChI: InChI=1S/C14H15FN6O2S/c1-21-14(18-19-20-21)24-5-4-16-13(23)10-7-12(22)17-11-3-2-8(15)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,16,23)(H,17,22)
• InChIKey: RXDQIPJDNPVYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.74112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5327672
• LogD (pH = 7.4): 0.53276706
• Log P: 0.53276724
• 摩尔折射率: 101.3621 cm^3
• 极化性: 32.3883 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: 0.38
• LOG S: -2.08
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5