5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

• ChemBase ID: 508963
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: n1c(noc1CCCC(=O)C)c1cc(F)ccc1
• Canonical SMILES: CC(=O)CCCc1onc(n1)c1cccc(c1)F
• InChI: InChI=1S/C13H13FN2O2/c1-9(17)4-2-7-12-15-13(16-18-12)10-5-3-6-11(14)8-10/h3,5-6,8H,2,4,7H2,1H3
• InChIKey: PRFYYRYZJVKFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
• IUPAC Traditional name: 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
• Synonyms: 5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pentanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.52729
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1438863
• LogD (pH = 7.4): 3.1438863
• Log P: 3.1438863
• Molar Refractivity: 75.7877 cm^3
• Polarizability: 24.688786 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.41
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 5