N-{3-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

• ChemBase ID: 749113
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: n1c(noc1c1c(cc(NC(=O)C)cc1)C)c1nnccc1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H13N5O2/c1-9-8-11(17-10(2)21)5-6-12(9)15-18-14(20-22-15)13-4-3-7-16-19-13/h3-8H,1-2H3,(H,17,21)
• InChIKey: ODLGHPZJVVBHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide
• Synonyms: N-{3-methyl-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.047963
• LogD (pH = 7.4): 2.0479643
• Log P: 2.0479646
• Molar Refractivity: 104.4254 cm^3
• Polarizability: 30.878872 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.669492

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.94
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3