4-{3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butyl}phenol

• ChemBase ID: 546768
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: c12c(noc1CCN(C2)C(CCc1ccc(cc1)O)C)c1c(F)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C22H23FN2O2/c1-15(6-7-16-8-10-17(26)11-9-16)25-13-12-21-19(14-25)22(24-27-21)18-4-2-3-5-20(18)23/h2-5,8-11,15,26H,6-7,12-14H2,1H3
• InChIKey: XRLZMHJLWKMYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -4.58

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.307974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8558773
• LogD (pH = 7.4): 3.600876
• Log P: 4.610041
• Molar Refractivity: 104.6891 cm^3
• Polarizability: 40.647 Å^3
• Polar Surface Area: 49.5 Å^2