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

• ChemBase ID: 490574
• Molecular Formular: C14H14F2N2O2
• Molecular Mass: 280.2699664
• Monoisotopic Mass: 280.10233414
• SMILES: n1c(noc1CCc1cc(c(cc1)F)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1F)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14F2N2O2/c15-11-3-1-9(7-12(11)16)2-4-13-17-14(18-20-13)10-5-6-19-8-10/h1,3,7,10H,2,4-6,8H2
• InChIKey: GAEOVVVXPPBYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.06389
• LogD (pH = 7.4): 3.06389
• Log P: 3.06389
• Molar Refractivity: 69.4906 cm^3
• Polarizability: 25.313622 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.74
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4