5-cyclobutanecarbonyl-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 777182
• Molecular Formular: C17H16F2N2O2
• Molecular Mass: 318.3179464
• Monoisotopic Mass: 318.1179842
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C17H16F2N2O2/c18-13-5-4-11(8-14(13)19)16-12-9-21(7-6-15(12)23-20-16)17(22)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2
• InChIKey: NYMPYXYIJZUJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-cyclobutanecarbonyl-3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(cyclobutylcarbonyl)-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7801144
• LogD (pH = 7.4): 2.780115
• Log P: 2.780115
• Molar Refractivity: 80.8086 cm^3
• Polarizability: 31.112883 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.71
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2