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

• ChemBase ID: 724722
• Molecular Formular: C20H14ClN3O2
• Molecular Mass: 363.79706
• Monoisotopic Mass: 363.07745438
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H14ClN3O2/c21-16-6-1-13(2-7-16)11-19-23-20(26-24-19)15-5-10-18(22-12-15)14-3-8-17(25)9-4-14/h1-10,12,25H,11H2
• InChIKey: OGOWAYNHHKETJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2564554
• LogD (pH = 7.4): 5.254833
• Log P: 5.2581344
• Molar Refractivity: 110.515 cm^3
• Polarizability: 39.58826 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -4.93
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4