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

• ChemBase编号: 848688
• 分子式: C16H14FN5O4S
• 平均质量: 391.3768632
• 单一同位素质量: 391.07505317
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(no2)c2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H14FN5O4S/c17-13-4-3-11(27(18,24)25)8-12(13)16(23)20-7-5-14-21-15(22-26-14)10-2-1-6-19-9-10/h1-4,6,8-9H,5,7H2,(H,20,23)(H2,18,24,25)
• InChIKey: QQEMTKOAJXWGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.82300323
• LogD (pH = 7.4): 0.82596236
• Log P: 0.8288244
• 摩尔折射率: 104.9167 cm^3
• 极化性: 36.05758 Å^3
• 极化表面积: 141.07 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: 0.83
• LOG S: -2.76
• 极化表面积: 141.07 Å^2
• 可自由旋转的化学键: 6