7-hydroxy-4-(3-hydroxy-6-methylpyridin-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 765413
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)OC)O)c1nc(ccc1O)C
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1nc(C)ccc1O
• InChI: InChI=1S/C16H16N2O4/c1-8-3-4-12(19)16(17-8)10-6-15(21)18-11-7-13(20)14(22-2)5-9(10)11/h3-5,7,10,19-20H,6H2,1-2H3,(H,18,21)
• InChIKey: LIHZYLLJMWWLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1373088
• LogD (pH = 7.4): 1.1993215
• Log P: 1.2162209
• Molar Refractivity: 81.2912 cm^3
• Polarizability: 30.537 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.39
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 2