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

• ChemBase ID: 556011
• Molecular Formular: C14H17FN2O
• Molecular Mass: 248.2959832
• Monoisotopic Mass: 248.13249139
• SMILES: c1(nnc(o1)C)c1c(CCCCCF)cccc1
• Canonical SMILES: FCCCCCc1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C14H17FN2O/c1-11-16-17-14(18-11)13-9-5-4-8-12(13)7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: BBTIGDVZINSWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-fluoropentyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[2-(5-fluoropentyl)phenyl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-[2-(5-fluoropentyl)phenyl]-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8486295
• LogD (pH = 7.4): 2.8486297
• Log P: 2.8486297
• Molar Refractivity: 80.2077 cm^3
• Polarizability: 26.29258 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.04
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 6