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

• ChemBase ID: 115854
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)C1CNC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)C1CNC1
• InChI: InChI=1S/C14H17N3O3/c1-18-11-4-3-9(5-12(11)19-2)6-13-16-14(20-17-13)10-7-15-8-10/h3-5,10,15H,6-8H2,1-2H3
• InChIKey: CKPDEAUNKHVHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652982
• PubChem SID: 162101460
• PubChem CID: 49657867

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7819272
• LogD (pH = 7.4): -0.32707846
• Log P: 1.3952191
• Molar Refractivity: 74.3091 cm^3
• Polarizability: 28.102638 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93274

Product Information

• Purity: 95+%
• Salt Data: HCl