2-(naphthalen-2-yl)-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 110303
• Molecular Formular: C18H12N2O
• Molecular Mass: 272.30068
• Monoisotopic Mass: 272.09496301
• SMILES: o1c(nnc1c1cc2ccccc2cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H12N2O/c1-2-7-14(8-3-1)17-19-20-18(21-17)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
• InChIKey: PFFNHKOLVBEBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(naphthalen-2-yl)-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2(2-NAPHTHYL)-5-PHENYL-1,3,4-OXADIAZOLE

Database IDs

• CAS Number: 967-72-6
• PubChem SID: 162095760
• PubChem CID: 70409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9937027
• LogD (pH = 7.4): 3.993703
• Log P: 3.993703
• Molar Refractivity: 103.637 cm^3
• Polarizability: 33.640675 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214489

MP Biomedicals Rare Chemical collection