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

• ChemBase编号: 747890
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H13FN4OS/c1-2-12-19-20-13(22-12)8-17-15(21)11-7-6-9-4-3-5-10(16)14(9)18-11/h3-7H,2,8H2,1H3,(H,17,21)
• InChIKey: UYHXUAUQZNLDCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1300535
• LogD (pH = 7.4): 2.1300552
• Log P: 2.1300554
• 摩尔折射率: 82.1372 cm^3
• 极化性: 31.430143 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: 1.73
• LOG S: -2.98
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4