5-(2,3-difluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 778626
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: n1c(c2c(c(F)ccc2)F)onc1C1COCC1
• Canonical SMILES: Fc1cccc(c1F)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H10F2N2O2/c13-9-3-1-2-8(10(9)14)12-15-11(16-18-12)7-4-5-17-6-7/h1-3,7H,4-6H2
• InChIKey: UPTNZDGPHZJUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-difluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2,3-difluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(2,3-difluorophenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.680873
• LogD (pH = 7.4): 2.6808732
• Log P: 2.6808732
• Molar Refractivity: 70.8286 cm^3
• Polarizability: 22.465141 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -2.35
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2