2-fluoro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-sulfamoylbenzamide

• ChemBase编号: 460756
• 分子式: C12H13FN4O4S2
• 平均质量: 360.3844232
• 单一同位素质量: 360.03622514
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(no2)CSC)c(cc1)F)N
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O4S2/c1-22-6-10-16-11(21-17-10)5-15-12(18)8-4-7(23(14,19)20)2-3-9(8)13/h2-4H,5-6H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: FCKHHSSLTQWJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58016104
• LogD (pH = 7.4): 0.57739687
• Log P: 0.58019644
• 摩尔折射率: 84.0677 cm^3
• 极化性: 31.689993 Å^3
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6