7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 688718
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c12C(c3c(ccc(c3)OC)O)CC(=O)Nc1cc(c(c2)C)O
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc(C)c(c2)O)O
• InChI: InChI=1S/C17H17NO4/c1-9-5-12-11(7-17(21)18-14(12)8-16(9)20)13-6-10(22-2)3-4-15(13)19/h3-6,8,11,19-20H,7H2,1-2H3,(H,18,21)
• InChIKey: ZBVIXVPORQIDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.307949
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6859941
• LogD (pH = 7.4): 2.6807408
• Log P: 2.6860614
• Molar Refractivity: 84.2957 cm^3
• Polarizability: 31.409018 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -2.4
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2