6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 616760
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N4O3/c1-21(7-6-12-10-19-22(2)11-12)18(24)15-9-17(23)20-16-5-4-13(25-3)8-14(15)16/h4-5,8,10-11,15H,6-7,9H2,1-3H3,(H,20,23)
• InChIKey: LFPVLPUAULHBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.662994
• LogD (pH = 7.4): 0.66309464
• Log P: 0.663096
• Molar Refractivity: 106.7756 cm^3
• Polarizability: 35.59646 Å^3
• Polar Surface Area: 76.46 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: 0.11
• LOG S: -3.1
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5