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

• ChemBase ID: 115853
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1c(noc1C1CNC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)C1CNC1
• InChI: InChI=1S/C13H15N3O3/c1-17-10-4-3-8(5-11(10)18-2)12-15-13(19-16-12)9-6-14-7-9/h3-5,9,14H,6-7H2,1-2H3
• InChIKey: DACSZNXCOKUIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652981
• PubChem SID: 162100760
• PubChem CID: 49657866

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7433052
• LogD (pH = 7.4): -0.28610733
• Log P: 1.4324414
• Molar Refractivity: 80.3739 cm^3
• Polarizability: 27.010548 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.84474

Product Information

• Purity: 95+%
• Salt Data: HCl