4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine

• ChemBase ID: 535941
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(noc1CCc1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CCc1ccncc1
• InChI: InChI=1S/C15H13N3O/c1-2-4-13(5-3-1)15-17-14(19-18-15)7-6-12-8-10-16-11-9-12/h1-5,8-11H,6-7H2
• InChIKey: SXBIBIXIHOIJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine
• IUPAC Traditional name: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine
• Synonyms: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0774865
• LogD (pH = 7.4): 3.344353
• Log P: 3.3495686
• Molar Refractivity: 83.6919 cm^3
• Polarizability: 27.93601 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -1.71
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4