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

• ChemBase编号: 561673
• 分子式: C14H13FN6OS
• 平均质量: 332.3560232
• 单一同位素质量: 332.08555829
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H13FN6OS/c1-21-14(18-19-20-21)23-8-7-16-13(22)11-6-5-9-3-2-4-10(15)12(9)17-11/h2-6H,7-8H2,1H3,(H,16,22)
• InChIKey: MHYUOQBISQIMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.015477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9677376
• LogD (pH = 7.4): 1.9677376
• Log P: 1.9677376
• 摩尔折射率: 97.7998 cm^3
• 极化性: 32.67327 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5