N-[(1S)-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide

• ChemBase ID: 396611
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: n1c(noc1[C@@H](NC(=O)C)C)c1nnccc1
• Canonical SMILES: CC(=O)N[C@H](c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C10H11N5O2/c1-6(12-7(2)16)10-13-9(15-17-10)8-4-3-5-11-14-8/h3-6H,1-2H3,(H,12,16)/t6-/m0/s1
• InChIKey: HTWUXNJJTTWAID-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.104165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1329469
• LogD (pH = 7.4): -0.1329529
• Log P: -0.13294505
• Molar Refractivity: 71.1577 cm^3
• Polarizability: 22.593693 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -1.74
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 3