2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 663462
• Molecular Formular: C15H9N5O2
• Molecular Mass: 291.26426
• Monoisotopic Mass: 291.07562455
• SMILES: n1c(noc1c1[nH]c2c(c(=O)c1)cccc2)c1nnccc1
• Canonical SMILES: O=c1cc([nH]c2c1cccc2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H9N5O2/c21-13-8-12(17-10-5-2-1-4-9(10)13)15-18-14(20-22-15)11-6-3-7-16-19-11/h1-8H,(H,17,21)
• InChIKey: HXEWNXSSVVUBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-quinolin-4-one
• Synonyms: 2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5684805
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6011204
• LogD (pH = 7.4): 0.8360008
• Log P: 1.6354316
• Molar Refractivity: 93.5406 cm^3
• Polarizability: 29.381802 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -3.47
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 2