3-{5-[2-(2-ethoxyethoxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 609167
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1c(noc1c1c(OCCOCC)cccc1)c1nnccc1
• Canonical SMILES: CCOCCOc1ccccc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H16N4O3/c1-2-21-10-11-22-14-8-4-3-6-12(14)16-18-15(20-23-16)13-7-5-9-17-19-13/h3-9H,2,10-11H2,1H3
• InChIKey: SZOANPNLBSWUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-ethoxyethoxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-(2-ethoxyethoxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[2-(2-ethoxyethoxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2526774
• LogD (pH = 7.4): 2.2526793
• Log P: 2.2526793
• Molar Refractivity: 106.7765 cm^3
• Polarizability: 32.975277 Å^3
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.03
• LOG S: -3.21
• Polar Surface Area: 83.16 Å^2
• Rotatable Bonds: 7