6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 775408
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1cc(=O)cc(o1)C)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C18H18N2O4/c1-11-7-13(21)9-16(24-11)18(23)19-10-12-8-17(22)20(2)15-6-4-3-5-14(12)15/h3-7,9,12H,8,10H2,1-2H3,(H,19,23)
• InChIKey: YATBXNCZBBGSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-4-oxopyran-2-carboxamide
• Synonyms: 6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6651683
• LogD (pH = 7.4): 0.6651684
• Log P: 0.6651684
• Molar Refractivity: 91.2196 cm^3
• Polarizability: 33.677315 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3