2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase ID: 426260
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)Cc1c(=O)[nH][nH]c(=O)c1)C
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O4/c1-21-13-5-3-2-4-12(13)11(8-16(21)24)9-18-14(22)6-10-7-15(23)19-20-17(10)25/h2-5,7,11H,6,8-9H2,1H3,(H,18,22)(H,19,23)(H,20,25)
• InChIKey: ZMMWIEXEYVYLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• Synonyms: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.024849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.449805
• LogD (pH = 7.4): -1.450705
• Log P: -1.4497936
• Molar Refractivity: 89.4346 cm^3
• Polarizability: 33.786537 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -2.9
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 4