8-fluoro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 375996
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H13FN4OS/c1-9-19-20-13(22-9)7-8-17-15(21)12-6-5-10-3-2-4-11(16)14(10)18-12/h2-6H,7-8H2,1H3,(H,17,21)
• InChIKey: GGCJYKRXXOAJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6665292
• LogD (pH = 7.4): 1.6665322
• Log P: 1.6665322
• 摩尔折射率: 82.2097 cm^3
• 极化性: 31.42966 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.68
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4