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

• ChemBase ID: 500367
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c12c(noc1CCN(C2)C(=O)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C14H13FN2O2/c1-9(18)17-7-6-13-11(8-17)14(16-19-13)10-4-2-3-5-12(10)15/h2-5H,6-8H2,1H3
• InChIKey: BOIMNCQIQMUNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 5-acetyl-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.413048
• LogD (pH = 7.4): 1.4130481
• Log P: 1.4130481
• Molar Refractivity: 68.592 cm^3
• Polarizability: 26.618975 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.45
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1