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

• ChemBase ID: 485736
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1c(noc1CCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-2-4-11(5-3-1)6-7-13-15-14(16-18-13)12-8-9-17-10-12/h1-5,12H,6-10H2
• InChIKey: QATNMYJEZHDOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7699485
• LogD (pH = 7.4): 2.7699487
• Log P: 2.7699487
• Molar Refractivity: 69.0578 cm^3
• Polarizability: 25.815155 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: 1.74
• LOG S: -2.47
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4