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

• ChemBase ID: 464820
• Molecular Formular: C20H14FN3O2
• Molecular Mass: 347.3424632
• Monoisotopic Mass: 347.10700492
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cccc(c1)O
• InChI: InChI=1S/C20H14FN3O2/c21-16-7-4-13(5-8-16)10-19-23-20(26-24-19)15-6-9-18(22-12-15)14-2-1-3-17(25)11-14/h1-9,11-12,25H,10H2
• InChIKey: QOTYMVLZZXKVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.839851
• LogD (pH = 7.4): 4.8382864
• Log P: 4.840917
• Molar Refractivity: 105.9266 cm^3
• Polarizability: 37.37678 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -4.36
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4