1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

• ChemBase ID: 117651
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(noc1CC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CC(=O)C
• InChI: InChI=1S/C12H12N2O3/c1-8(15)7-11-13-12(14-17-11)9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: MPYBYLNAHMLQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• IUPAC Traditional name: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• Synonyms: 1-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

Database IDs

• MDL Number: MFCD16653239
• PubChem SID: 162102744
• PubChem CID: 45496644

CALCULATED PROPERTIES

• Acid pKa: 11.445587
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.417814
• LogD (pH = 7.4): 2.4177754
• Log P: 2.4178145
• Molar Refractivity: 72.8843 cm^3
• Polarizability: 23.84205 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.669

Product Information

• Purity: 95+%