7-hydroxy-6-methyl-4-(4-methyl-2-oxo-2H-chromen-7-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 674724
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: c12c(C(c3cc4oc(=O)cc(c4cc3)C)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H17NO4/c1-10-6-20(24)25-18-7-12(3-4-13(10)18)14-8-19(23)21-16-9-17(22)11(2)5-15(14)16/h3-7,9,14,22H,8H2,1-2H3,(H,21,23)
• InChIKey: OQOJJJCLIIEJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methyl-4-(4-methyl-2-oxo-2H-chromen-7-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-6-methyl-4-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-6-methyl-4-(4-methyl-2-oxo-2H-chromen-7-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.535423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2567666
• LogD (pH = 7.4): 3.2536569
• Log P: 3.2568064
• Molar Refractivity: 95.6242 cm^3
• Polarizability: 35.491825 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.7
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 1