5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 96625
• Molecular Formular: C13H13FN2O3S
• Molecular Mass: 296.3173232
• Monoisotopic Mass: 296.06309151
• SMILES: S(=O)(=O)(c1ccc(cc1)F)Cc1noc(n1)C1CCC1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H13FN2O3S/c14-10-4-6-11(7-5-10)20(17,18)8-12-15-13(19-16-12)9-2-1-3-9/h4-7,9H,1-3,8H2
• InChIKey: JCWZMGGIBQASLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclobutyl-3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-cyclobutyl-3-{[(4-fluorophenyl)sulphonyl]methyl}-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765215
• PubChem SID: 162083274
• PubChem CID: 2781824

CALCULATED PROPERTIES

• Acid pKa: 12.494128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.678903
• LogD (pH = 7.4): 2.6788998
• Log P: 2.678903
• Molar Refractivity: 71.2093 cm^3
• Polarizability: 27.376963 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true