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

• ChemBase ID: 497985
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: n1c(onc1Cc1c(F)cccc1)C1OCCCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)C1CCCCO1
• InChI: InChI=1S/C14H15FN2O2/c15-11-6-2-1-5-10(11)9-13-16-14(19-17-13)12-7-3-4-8-18-12/h1-2,5-6,12H,3-4,7-9H2
• InChIKey: RYVODZKBNUCITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2071822
• LogD (pH = 7.4): 3.2071822
• Log P: 3.2071822
• Molar Refractivity: 69.0182 cm^3
• Polarizability: 25.680647 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: 2.08
• LOG S: -2.88
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3