5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(pyridin-3-yl)pyridine

• ChemBase ID: 625222
• Molecular Formular: C19H14N4O
• Molecular Mass: 314.34066
• Monoisotopic Mass: 314.11676109
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C19H14N4O/c1-2-5-14(6-3-1)11-18-22-19(24-23-18)16-8-9-17(21-13-16)15-7-4-10-20-12-15/h1-10,12-13H,11H2
• InChIKey: BGMHMJWNOOUTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(pyridin-3-yl)pyridine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(pyridin-3-yl)pyridine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2,3'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7163837
• LogD (pH = 7.4): 3.7393277
• Log P: 3.7396297
• Molar Refractivity: 101.5724 cm^3
• Polarizability: 36.26951 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -4.19
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4