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

• ChemBase ID: 714359
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: n1c(noc1CCC(=O)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15FN2O3/c16-12-3-1-10(2-4-12)13(19)5-6-14-17-15(18-21-14)11-7-8-20-9-11/h1-4,11H,5-9H2
• InChIKey: FZLRAACFPVITIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748172
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.117255
• LogD (pH = 7.4): 2.1172547
• Log P: 2.117255
• Molar Refractivity: 74.6617 cm^3
• Polarizability: 27.624233 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -2.41
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5