N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide

• ChemBase ID: 591001
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1(CC(=O)N(CCOc2cc(cc(c2)C)C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C)cc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-12-8-13(2)10-14(9-12)24-7-6-19(3)17(23)11-20-16(22)5-4-15(21)18-20/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,21)
• InChIKey: IZMWHMJVBDPXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methylacetamide
• Synonyms: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.311958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7989947
• LogD (pH = 7.4): 0.79852974
• Log P: 0.7990007
• Molar Refractivity: 89.8829 cm^3
• Polarizability: 33.809402 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.17
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 6