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

• ChemBase ID: 788295
• Molecular Formular: C21H17F3N2O2
• Molecular Mass: 386.3670896
• Monoisotopic Mass: 386.12421245
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1c(F)cccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCc1ccccc1F
• InChI: InChI=1S/C21H17F3N2O2/c22-16-4-2-1-3-13(16)6-8-20(27)26-10-9-19-15(12-26)21(25-28-19)14-5-7-17(23)18(24)11-14/h1-5,7,11H,6,8-10,12H2
• InChIKey: TZYKSQUFLLEGME-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]-3-(2-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
• Synonyms: 3-(3,4-difluorophenyl)-5-[3-(2-fluorophenyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9773602
• LogD (pH = 7.4): 3.9773605
• Log P: 3.9773605
• Molar Refractivity: 98.3477 cm^3
• Polarizability: 37.421 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -5.44
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4