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

• ChemBase ID: 604514
• Molecular Formular: C16H14F4N2O2
• Molecular Mass: 342.2881728
• Monoisotopic Mass: 342.09914058
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C16H14F4N2O2/c17-12-4-2-1-3-10(12)15-11-9-22(8-6-13(11)24-21-15)14(23)5-7-16(18,19)20/h1-4H,5-9H2
• InChIKey: RXGUWRSQQDSMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7483141
• LogD (pH = 7.4): 2.7483141
• Log P: 2.7483141
• Molar Refractivity: 78.6032 cm^3
• Polarizability: 29.67924 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: 1.13
• LOG S: -4.13
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3