N-[(3-methylphenyl)methyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 546296
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1cc(ccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C18H22N4O3/c1-14-3-2-4-15(9-14)11-19-17(23)13-22-18(24)10-16(12-20-22)21-5-7-25-8-6-21/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,19,23)
• InChIKey: LFOUHWJFHPUFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• Synonyms: N-(3-methylbenzyl)-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51643705
• LogD (pH = 7.4): 0.51643723
• Log P: 0.51643723
• Molar Refractivity: 96.0836 cm^3
• Polarizability: 35.64596 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.88
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5