2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 715030
• Molecular Formular: C16H13FN2O
• Molecular Mass: 268.2856232
• Monoisotopic Mass: 268.10119127
• SMILES: c1(nnc(o1)C)c1c(c2c(cc(cc2)C)F)cccc1
• Canonical SMILES: Cc1ccc(c(c1)F)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C16H13FN2O/c1-10-7-8-13(15(17)9-10)12-5-3-4-6-14(12)16-19-18-11(2)20-16/h3-9H,1-2H3
• InChIKey: QUBUTUQNMQMRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-(2'-fluoro-4'-methylbiphenyl-2-yl)-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.405869
• LogD (pH = 7.4): 3.4058692
• Log P: 3.4058692
• Molar Refractivity: 86.9197 cm^3
• Polarizability: 29.849552 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.71
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2