ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 432204
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(c(C2c3c(NC(=O)C2)cc(c(c3)C)O)[nH]c(=O)[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H17N3O5/c1-3-24-15(22)14-13(18-16(23)19-14)9-5-12(21)17-10-6-11(20)7(2)4-8(9)10/h4,6,9,20H,3,5H2,1-2H3,(H,17,21)(H2,18,19,23)
• InChIKey: XPKZFEYABWJXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.807187
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0141969
• LogD (pH = 7.4): 0.9986812
• Log P: 1.0143976
• Molar Refractivity: 87.5851 cm^3
• Polarizability: 31.989658 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.14
• LOG S: -2.59
• Polar Surface Area: 124.28 Å^2
• Rotatable Bonds: 4