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

• ChemBase编号: 717844
• 分子式: C16H14FN5O4S
• 平均质量: 391.3768632
• 单一同位素质量: 391.07505317
• SMILES: n1c(noc1C(NC(=O)c1cc(S(=O)(=O)N)ccc1F)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H14FN5O4S/c1-9(16-21-14(22-26-16)13-4-2-3-7-19-13)20-15(23)11-8-10(27(18,24)25)5-6-12(11)17/h2-9H,1H3,(H,20,23)(H2,18,24,25)
• InChIKey: JEKBULKGDATEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5496175
• LogD (pH = 7.4): 1.5468546
• Log P: 1.5496529
• 摩尔折射率: 104.3392 cm^3
• 极化性: 36.064213 Å^3
• 极化表面积: 141.07 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: 7
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.56
• 极化表面积: 141.07 Å^2
• 可自由旋转的化学键: 5