3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol

• ChemBase ID: 844611
• Molecular Formular: C16H17F3N2O3
• Molecular Mass: 342.3129896
• Monoisotopic Mass: 342.11912707
• SMILES: c12c(noc1CCN(C2)CC(O)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-1-10(2-4-11)15-13-8-21(7-12(23)9-22)6-5-14(13)24-20-15/h1-4,12,22-23H,5-9H2
• InChIKey: CLQMMLKAPZEYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol
• Synonyms: 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5352396
• LogD (pH = 7.4): 1.156011
• Log P: 1.6008633
• Molar Refractivity: 82.3329 cm^3
• Polarizability: 31.36156 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -2.88
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4