3-[(2-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 826800
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: n1c(onc1Cc1c(F)cccc1)C1CCOCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)C1CCOCC1
• InChI: InChI=1S/C14H15FN2O2/c15-12-4-2-1-3-11(12)9-13-16-14(19-17-13)10-5-7-18-8-6-10/h1-4,10H,5-9H2
• InChIKey: KYJNUUUDQWIXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
• Synonyms: 3-(2-fluorobenzyl)-5-(tetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7709796
• LogD (pH = 7.4): 2.7709796
• Log P: 2.7709796
• Molar Refractivity: 69.4282 cm^3
• Polarizability: 25.6081 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.56
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3