2-(2-chlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole

• ChemBase ID: 86291
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: o1c(nnc1c1ccccc1Cl)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nnc(o1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C20H21ClN2O/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-22-23-20(24-19)17-6-4-5-7-18(17)21/h4-11,13-14H,12H2,1-3H3
• InChIKey: BATXQXOZRUSTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(2-chlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole
• Synonyms: 2-(2-chlorophenyl)-5-[1-(4-isobutylphenyl)ethyl]-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD01764924
• PubChem SID: 162073407
• PubChem CID: 2798384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.773469
• LogD (pH = 7.4): 5.773469
• Log P: 5.773469
• Molar Refractivity: 109.4189 cm^3
• Polarizability: 38.083897 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false