N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 377799
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-25-16-7-3-2-6-14(16)11-19-17(23)13-22-18(24)10-15(12-20-22)21-8-4-5-9-21/h2-3,6-7,10,12H,4-5,8-9,11,13H2,1H3,(H,19,23)
• InChIKey: WCIYAOSMFQFOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(2-methoxybenzyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4696423
• LogD (pH = 7.4): 0.4696425
• Log P: 0.4696425
• Molar Refractivity: 95.9721 cm^3
• Polarizability: 35.70498 Å^3
• Polar Surface Area: 74.24 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: 0.47
• LOG S: -2.1
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6