2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-ol

• ChemBase ID: 642667
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: c12c(noc1CCN(C2)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C14H15FN2O2/c15-11-3-1-2-10(8-11)14-12-9-17(6-7-18)5-4-13(12)19-16-14/h1-3,8,18H,4-7,9H2
• InChIKey: QXAIGWAUMIEYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanol
• Synonyms: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6442702
• LogD (pH = 7.4): 1.0483506
• Log P: 1.4960518
• Molar Refractivity: 70.6131 cm^3
• Polarizability: 27.463438 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -1.25
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3