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

• ChemBase编号: 396825
• 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)N(Cc2c(nns2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1snnc1C
• InChI: InChI=1S/C12H13FN4O3S2/c1-7-11(21-16-15-7)6-17(2)12(18)9-5-8(22(14,19)20)3-4-10(9)13/h3-5H,6H2,1-2H3,(H2,14,19,20)
• InChIKey: SKRNFNODBHUGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5969561
• LogD (pH = 7.4): 0.59427524
• Log P: 0.5969913
• 摩尔折射率: 80.5903 cm^3
• 极化性: 30.348026 Å^3
• 极化表面积: 106.25 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.71
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 4