3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 742236
• Molecular Formular: C17H17F3N2O3
• Molecular Mass: 354.3236896
• Monoisotopic Mass: 354.11912707
• SMILES: c12c(noc1CCN(C2)C(CC(F)(F)F)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-10(7-17(18,19)20)22-5-4-13-12(8-22)16(21-25-13)11-2-3-14-15(6-11)24-9-23-14/h2-3,6,10H,4-5,7-9H2,1H3
• InChIKey: NHXOJFXSVZNEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.26371
• LogD (pH = 7.4): 2.8894837
• Log P: 3.2238312
• Molar Refractivity: 84.192 cm^3
• Polarizability: 32.594757 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.6
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3