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

• ChemBase ID: 450416
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: c12c(noc1CCN(C2)C[C@@H](c1ccccc1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H19FN2O2/c21-16-8-4-7-15(11-16)20-17-12-23(10-9-19(17)25-22-20)13-18(24)14-5-2-1-3-6-14/h1-8,11,18,24H,9-10,12-13H2/t18-/m0/s1
• InChIKey: APMWNTFBIQGZAD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.596819
• LogD (pH = 7.4): 2.3701878
• Log P: 3.280292
• Molar Refractivity: 94.8959 cm^3
• Polarizability: 37.044136 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.19
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4