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

• ChemBase ID: 457781
• Molecular Formular: C16H12N4O3
• Molecular Mass: 308.29148
• Monoisotopic Mass: 308.09094026
• SMILES: n1c(noc1COc1c(C#N)nccc1)COc1ccccc1
• Canonical SMILES: N#Cc1ncccc1OCc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C16H12N4O3/c17-9-13-14(7-4-8-18-13)22-11-16-19-15(20-23-16)10-21-12-5-2-1-3-6-12/h1-8H,10-11H2
• InChIKey: SGCGSBAMVLZVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.496864
• LogD (pH = 7.4): 2.4968777
• Log P: 2.4968777
• Molar Refractivity: 80.8561 cm^3
• Polarizability: 30.642183 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.03
• LOG S: -3.45
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6