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

• ChemBase ID: 115858
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(onc1Cc1ccc(cc1)OC)C1CNC1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)C1CNC1
• InChI: InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)6-12-15-13(18-16-12)10-7-14-8-10/h2-5,10,14H,6-8H2,1H3
• InChIKey: CIFIKFKODFRUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652986
• PubChem SID: 162100467
• PubChem CID: 49657871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5858485
• LogD (pH = 7.4): -0.13100885
• Log P: 1.5913033
• Molar Refractivity: 67.8459 cm^3
• Polarizability: 25.562744 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.19

Product Information

• Purity: 95+%
• Salt Data: HCl