3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine-2-carbonitrile

• ChemBase ID: 765112
• Molecular Formular: C14H9N5O2
• Molecular Mass: 279.25356
• Monoisotopic Mass: 279.07562455
• SMILES: n1c(noc1COc1c(C#N)nccc1)c1ncccc1
• Canonical SMILES: N#Cc1ncccc1OCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H9N5O2/c15-8-11-12(5-3-7-17-11)20-9-13-18-14(19-21-13)10-4-1-2-6-16-10/h1-7H,9H2
• InChIKey: LFKZPFBUYWBSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine-2-carbonitrile
• IUPAC Traditional name: 3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine-2-carbonitrile
• Synonyms: 3-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0054102
• LogD (pH = 7.4): 2.0054238
• Log P: 2.0054238
• Molar Refractivity: 83.1518 cm^3
• Polarizability: 27.909977 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.43
• LOG S: -2.72
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4