2-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase ID: 249161
• Molecular Formular: C17H13N3O
• Molecular Mass: 275.30462
• Monoisotopic Mass: 275.10586205
• SMILES: c1(nc(on1)CC#N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CCc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H13N3O/c18-12-11-15-19-17(20-21-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11H2
• InChIKey: CBJIYVLYWQOWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: (3-benzhydryl-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• MDL Number: MFCD06655623
• PubChem SID: 164305071
• PubChem CID: 4962192

CALCULATED PROPERTIES

• Acid pKa: 9.919378
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8302588
• LogD (pH = 7.4): 3.8289664
• Log P: 3.8302755
• Molar Refractivity: 80.454 cm^3
• Polarizability: 29.8968 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%