2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 621679
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: n1(CC(=O)N(Cc2nc(on2)CC(C)C)CC)[nH]c(=O)ccc1=O
• Canonical SMILES: CCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H21N5O4/c1-4-19(8-11-16-13(24-18-11)7-10(2)3)15(23)9-20-14(22)6-5-12(21)17-20/h5-6,10H,4,7-9H2,1-3H3,(H,17,21)
• InChIKey: USOBQDWTPQMVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.758366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34027186
• LogD (pH = 7.4): 0.33855885
• Log P: 0.34029377
• Molar Refractivity: 86.9535 cm^3
• Polarizability: 32.108696 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.46
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 7