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

• ChemBase ID: 822860
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-12-14-5-3-4-6-18(14)27-19(12)11-22-21(25)16-10-20(24)23-17-8-7-13(26-2)9-15(16)17/h3-9,16H,10-11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YAHKZBIXGONBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3154445
• LogD (pH = 7.4): 2.3154442
• Log P: 2.3154445
• Molar Refractivity: 101.9803 cm^3
• Polarizability: 39.454685 Å^3
• Polar Surface Area: 80.57 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: 2.39
• LOG S: -3.9
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 4