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

• ChemBase编号: 628797
• 分子式: C12H13FN4O3S2
• 平均质量: 344.3850232
• 单一同位素质量: 344.04131052
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nnc(s2)CC)c(cc1)F)N
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O3S2/c1-2-10-16-17-11(21-10)6-15-12(18)8-5-7(22(14,19)20)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: KGXXPKUXWKYMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19254501
• LogD (pH = 7.4): 0.1898703
• Log P: 0.19258112
• 摩尔折射率: 80.7458 cm^3
• 极化性: 30.338142 Å^3
• 极化表面积: 115.04 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: 0.01
• LOG S: -3.03
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5