2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase ID: 642151
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1(CC(=O)N(Cc2c(OCC(C)C)cccc2)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Cn1[nH]c(=O)ccc1=O)C)C
• InChI: InChI=1S/C18H23N3O4/c1-13(2)12-25-15-7-5-4-6-14(15)10-20(3)18(24)11-21-17(23)9-8-16(22)19-21/h4-9,13H,10-12H2,1-3H3,(H,19,22)
• InChIKey: DWKHWLOZUBPIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(2-isobutoxybenzyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3175955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93920743
• LogD (pH = 7.4): 0.9387485
• Log P: 0.93921334
• Molar Refractivity: 94.0683 cm^3
• Polarizability: 35.787884 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.04
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 7