4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 702833
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1cc(C)c(c2)O)C
• InChI: InChI=1S/C16H19N3O2/c1-4-14-17-9(3)16(19-14)11-6-15(21)18-12-7-13(20)8(2)5-10(11)12/h5,7,11,20H,4,6H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: KGNPFBRGZPJGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.535572
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.60918427
• LogD (pH = 7.4): 1.6903253
• Log P: 1.8258461
• Molar Refractivity: 82.42 cm^3
• Polarizability: 30.46876 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.35
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2