5,7-dimethoxy-4-(4-methyl-1H-imidazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 424778
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12C(c3c(nc[nH]3)C)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1[nH]cnc1C
• InChI: InChI=1S/C15H17N3O3/c1-8-15(17-7-16-8)10-6-13(19)18-11-4-9(20-2)5-12(21-3)14(10)11/h4-5,7,10H,6H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: CFJGXLDYBRCGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-(4-methyl-1H-imidazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5,7-dimethoxy-4-(5-methyl-3H-imidazol-4-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5,7-dimethoxy-4-(4-methyl-1H-imidazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3099648
• LogD (pH = 7.4): 0.42556822
• Log P: 0.47704694
• Molar Refractivity: 79.2567 cm^3
• Polarizability: 29.551268 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -1.96
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3