5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 86379
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1c(C2CCC2)onc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)C1CCC1
• InChI: InChI=1S/C13H14N2O/c1-9-4-2-7-11(8-9)12-14-13(16-15-12)10-5-3-6-10/h2,4,7-8,10H,3,5-6H2,1H3
• InChIKey: GHYXWRQSVWUJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-cyclobutyl-3-(3-methylphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765338
• PubChem SID: 162073495
• PubChem CID: 2798666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9922223
• LogD (pH = 7.4): 3.9922225
• Log P: 3.9922225
• Molar Refractivity: 73.5673 cm^3
• Polarizability: 24.035341 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true