3-[5-(2-propoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase ID: 829102
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: n1c(noc1c1c(OCCC)cccc1)c1nnccc1
• Canonical SMILES: CCCOc1ccccc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H14N4O2/c1-2-10-20-13-8-4-3-6-11(13)15-17-14(19-21-15)12-7-5-9-16-18-12/h3-9H,2,10H2,1H3
• InChIKey: NDORREQSJVQLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8649523
• LogD (pH = 7.4): 2.864954
• Log P: 2.8649542
• Molar Refractivity: 100.257 cm^3
• Polarizability: 30.435125 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.73
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 5