5-(azetidin-3-yl)-3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 115856
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1c(onc1Cc1ccc(cc1)C)C1CNC1
• Canonical SMILES: Cc1ccc(cc1)Cc1noc(n1)C1CNC1
• InChI: InChI=1S/C13H15N3O/c1-9-2-4-10(5-3-9)6-12-15-13(17-16-12)11-7-14-8-11/h2-5,11,14H,6-8H2,1H3
• InChIKey: DFGNGGGAXRUMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-(4-methylbenzyl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652984
• PubChem SID: 162100466
• PubChem CID: 49657869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88995653
• LogD (pH = 7.4): 0.5648846
• Log P: 2.2871943
• Molar Refractivity: 66.4239 cm^3
• Polarizability: 24.795584 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.532

Product Information

• Purity: 95+%
• Salt Data: HCl