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

• ChemBase ID: 115757
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(noc1C1CNC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)C1CNC1
• InChI: InChI=1S/C12H13N3O2/c1-16-10-4-2-8(3-5-10)11-14-12(17-15-11)9-6-13-7-9/h2-5,9,13H,6-7H2,1H3
• InChIKey: XLIMCEYDJBHYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652923
• PubChem SID: 162100919
• PubChem CID: 49657808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5472994
• LogD (pH = 7.4): -0.09023247
• Log P: 1.6285255
• Molar Refractivity: 73.9107 cm^3
• Polarizability: 24.474882 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.102

Product Information

• Purity: 95+%
• Salt Data: HCl