5-(dimethyl-1,2-oxazol-4-yl)-2,3-difluorophenol

• ChemBase ID: 784561
• Molecular Formular: C11H9F2NO2
• Molecular Mass: 225.1914664
• Monoisotopic Mass: 225.06013497
• SMILES: c1(c2cc(c(c(c2)O)F)F)c(onc1C)C
• Canonical SMILES: Oc1cc(cc(c1F)F)c1c(C)noc1C
• InChI: InChI=1S/C11H9F2NO2/c1-5-10(6(2)16-14-5)7-3-8(12)11(13)9(15)4-7/h3-4,15H,1-2H3
• InChIKey: FOMIAWQLHPCOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,2-oxazol-4-yl)-2,3-difluorophenol
• IUPAC Traditional name: 5-(dimethyl-1,2-oxazol-4-yl)-2,3-difluorophenol
• Synonyms: 5-(3,5-dimethyl-4-isoxazolyl)-2,3-difluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.294673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.290898
• LogD (pH = 7.4): 1.9456125
• Log P: 2.2977867
• Molar Refractivity: 54.7911 cm^3
• Polarizability: 20.799465 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -1.74
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1