4-[4-(dimethylamino)phenyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 518983
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12c(C(CC(=O)N1)c1ccc(N(C)C)cc1)cc(c(c2)O)OC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H20N2O3/c1-20(2)12-6-4-11(5-7-12)13-9-18(22)19-15-10-16(21)17(23-3)8-14(13)15/h4-8,10,13,21H,9H2,1-3H3,(H,19,22)
• InChIKey: MZLMGFLKAYCXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.614979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4897277
• LogD (pH = 7.4): 2.580302
• Log P: 2.5842493
• Molar Refractivity: 91.7022 cm^3
• Polarizability: 33.854164 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.4
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3