5-(azetidin-3-yl)-3-(4-phenylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 115866
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: n1c(noc1C1CNC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H15N3O/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)16-19-17(21-20-16)15-10-18-11-15/h1-9,15,18H,10-11H2
• InChIKey: YORGTQZSEGUXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-biphenyl-4-yl-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652991
• PubChem SID: 162100703
• PubChem CID: 49657876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.305807
• LogD (pH = 7.4): 1.7629875
• Log P: 3.481564
• Molar Refractivity: 92.5837 cm^3
• Polarizability: 32.958767 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.106

Product Information

• Purity: 95+%
• Salt Data: HCl