3-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]phenol

• ChemBase ID: 681650
• Molecular Formular: C20H15N3O2
• Molecular Mass: 329.352
• Monoisotopic Mass: 329.11642674
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H15N3O2/c24-17-8-4-7-15(12-17)18-10-9-16(13-21-18)20-22-19(23-25-20)11-14-5-2-1-3-6-14/h1-10,12-13,24H,11H2
• InChIKey: APHKZOWUWDBUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.616733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6928806
• LogD (pH = 7.4): 4.6913157
• Log P: 4.6939464
• Molar Refractivity: 105.7102 cm^3
• Polarizability: 37.761208 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -4.19
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 4