3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 331499
• Molecular Formular: C26H24ClN3O2
• Molecular Mass: 445.94066
• Monoisotopic Mass: 445.1557047
• SMILES: c1(c(=O)n(c2c(c1)CN(CC2)Cc1nc2c(OC)cccc2cc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)cc(c(=O)n2C)c1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O2/c1-29-23-12-13-30(16-19-11-10-17-6-5-9-24(32-2)25(17)28-19)15-18(23)14-21(26(29)31)20-7-3-4-8-22(20)27/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: ONABESXKNIZASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-6-[(8-methoxy-2-quinolinyl)methyl]-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6714509
• LogD (pH = 7.4): 3.6706364
• Log P: 3.723635
• Molar Refractivity: 128.4242 cm^3
• Polarizability: 50.21914 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -4.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3