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

• ChemBase编号: 791010
• 分子式: C12H13FN4O5S
• 平均质量: 344.3188232
• 单一同位素质量: 344.05906876
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)COC)c(cc1)F)N
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O5S/c1-21-6-11-16-10(17-22-11)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: SSJNOGFYRLPWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20113362
• LogD (pH = 7.4): -0.20389648
• Log P: -0.20109826
• 摩尔折射率: 78.0409 cm^3
• 极化性: 29.405449 Å^3
• 极化表面积: 137.41 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: 7
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.22
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 6