3-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol

• ChemBase ID: 497030
• Molecular Formular: C19H12FN3O2
• Molecular Mass: 333.3158832
• Monoisotopic Mass: 333.09135486
• SMILES: n1c(noc1c1cnc(c2cc(O)ccc2)cc1)c1c(F)cccc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H12FN3O2/c20-16-7-2-1-6-15(16)18-22-19(25-23-18)13-8-9-17(21-11-13)12-4-3-5-14(24)10-12/h1-11,24H
• InChIKey: QDJLZZIPJLZHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol
• IUPAC Traditional name: 3-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol
• Synonyms: 3-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8770795
• LogD (pH = 7.4): 4.8755083
• Log P: 4.8781395
• Molar Refractivity: 111.9914 cm^3
• Polarizability: 36.313984 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -4.25
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 3