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

• ChemBase ID: 717844
• Molecular Formular: C16H14FN5O4S
• Molecular Mass: 391.3768632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5496175
• LogD (pH = 7.4): 1.5468546
• Log P: 1.5496529
• Molar Refractivity: 104.3392 cm^3
• Polarizability: 36.064213 Å^3
• Polar Surface Area: 141.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.59
• LOG S: -2.56
• Polar Surface Area: 141.07 Å^2
• Rotatable Bonds: 5