N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 642455
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: N1=C(C(=O)N(CC(=O)c2ccc(cc2)O)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C14H15N3O4/c1-17(14(21)11-6-7-13(20)16-15-11)8-12(19)9-2-4-10(18)5-3-9/h2-5,18H,6-8H2,1H3,(H,16,20)
• InChIKey: KJSVUOWSHGBTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7291536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10382345
• LogD (pH = 7.4): -0.059205417
• Log P: 0.10636111
• Molar Refractivity: 74.6605 cm^3
• Polarizability: 28.215006 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.13
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4