(2-ethoxy-5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)methanol

• ChemBase ID: 425955
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)OCC)CO)c1cc(F)ccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O3/c1-2-27-20-7-6-15(10-17(20)14-26)12-25-9-8-21-19(13-25)22(24-28-21)16-4-3-5-18(23)11-16/h3-7,10-11,26H,2,8-9,12-14H2,1H3
• InChIKey: OJLQHWVVUXRMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)methanol
• Synonyms: (2-ethoxy-5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.413695
• LogD (pH = 7.4): 3.0235
• Log P: 3.342414
• Molar Refractivity: 106.9611 cm^3
• Polarizability: 41.399036 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.2
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4