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

• ChemBase ID: 725936
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-8-18-15(19-10)9-21(2)17(23)13-7-16(22)20-14-5-4-11(24-3)6-12(13)14/h4-6,8,13H,7,9H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: ZHTZAYXQHWUSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59583884
• LogD (pH = 7.4): 0.013425751
• Log P: 0.032641333
• Molar Refractivity: 89.9905 cm^3
• Polarizability: 33.772034 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.94
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4