1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one

• ChemBase ID: 712253
• Molecular Formular: C14H12F2N2O3
• Molecular Mass: 294.2534864
• Monoisotopic Mass: 294.08159869
• SMILES: c12c(noc1CCN(C2)C(=O)CO)c1cc(c(cc1)F)F
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H12F2N2O3/c15-10-2-1-8(5-11(10)16)14-9-6-18(13(20)7-19)4-3-12(9)21-17-14/h1-2,5,19H,3-4,6-7H2
• InChIKey: VLZRMOIADAGNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxyethanone
• Synonyms: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.631146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7385017
• LogD (pH = 7.4): 0.7385017
• Log P: 0.738502
• Molar Refractivity: 70.5106 cm^3
• Polarizability: 27.023308 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.83
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2