4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 367518
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c12c(C(c3cc(c(cc3)OC)CN(CC)CC)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)Nc2c1cc(C)c(c2)O)CC
• InChI: InChI=1S/C22H28N2O3/c1-5-24(6-2)13-16-10-15(7-8-21(16)27-4)17-11-22(26)23-19-12-20(25)14(3)9-18(17)19/h7-10,12,17,25H,5-6,11,13H2,1-4H3,(H,23,26)
• InChIKey: OYSLKQIKMHWGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.585054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6776332
• LogD (pH = 7.4): 2.401694
• Log P: 3.3853712
• Molar Refractivity: 110.3547 cm^3
• Polarizability: 41.52674 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.49
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6