(4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 331412
• Molecular Formular: C13H16N6O3
• Molecular Mass: 304.30454
• Monoisotopic Mass: 304.1283884
• SMILES: n1c(noc1[C@@H](NC(=O)C)CCC(=O)N)c1nnc(cc1)C
• Canonical SMILES: CC(=O)N[C@H](c1onc(n1)c1ccc(nn1)C)CCC(=O)N
• InChI: InChI=1S/C13H16N6O3/c1-7-3-4-9(18-17-7)12-16-13(22-19-12)10(15-8(2)20)5-6-11(14)21/h3-4,10H,5-6H2,1-2H3,(H2,14,21)(H,15,20)/t10-/m0/s1
• InChIKey: GLWMUQGSTPWIIK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: (4S)-4-acetamido-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: (4S)-4-(acetylamino)-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.207736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0846721
• LogD (pH = 7.4): -1.084661
• Log P: -1.0846547
• Molar Refractivity: 88.3618 cm^3
• Polarizability: 29.291828 Å^3
• Polar Surface Area: 136.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.01
• LOG S: -1.87
• Polar Surface Area: 136.89 Å^2
• Rotatable Bonds: 6