N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 627983
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O3/c1-15-6-5-7-16(12-15)13-24(14-17-8-3-4-9-19(17)27-2)21(26)18-10-11-20(25)23-22-18/h3-12H,13-14H2,1-2H3,(H,23,25)
• InChIKey: APPQXGNRVWSAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-(2-methoxybenzyl)-N-(3-methylbenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6962805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1077778
• LogD (pH = 7.4): 3.1058629
• Log P: 3.1078024
• Molar Refractivity: 104.5775 cm^3
• Polarizability: 39.26381 Å^3
• Polar Surface Area: 71.0 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: 2.32
• LOG S: -3.83
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6