2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzonitrile

• ChemBase ID: 774047
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c1(nnc(o1)C)c1c(c2c(C#N)cccc2)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C16H11N3O/c1-11-18-19-16(20-11)15-9-5-4-8-14(15)13-7-3-2-6-12(13)10-17/h2-9H,1H3
• InChIKey: FNBPPVPFTKXVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzonitrile
• Synonyms: 2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6058419
• LogD (pH = 7.4): 2.605842
• Log P: 2.605842
• Molar Refractivity: 87.3837 cm^3
• Polarizability: 30.30043 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.46
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2