3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine

• ChemBase ID: 685800
• Molecular Formular: C14H9F2N3O2
• Molecular Mass: 289.2369664
• Monoisotopic Mass: 289.06628298
• SMILES: n1c(onc1c1c(Oc2ccccc2)nccc1)C(F)F
• Canonical SMILES: FC(c1onc(n1)c1cccnc1Oc1ccccc1)F
• InChI: InChI=1S/C14H9F2N3O2/c15-11(16)14-18-12(19-21-14)10-7-4-8-17-13(10)20-9-5-2-1-3-6-9/h1-8,11H
• InChIKey: IHUTWWREEMVRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• IUPAC Traditional name: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• Synonyms: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4844854
• LogD (pH = 7.4): 3.4844933
• Log P: 3.4844933
• Molar Refractivity: 81.0621 cm^3
• Polarizability: 26.505621 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.95
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4