ethyl 5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 830734
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(c([nH]c(=O)[nH]1)C(=O)OCC)c1nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1[nH]c(=O)[nH]c1C(=O)OCC
• InChI: InChI=1S/C17H18N4O4/c1-3-24-11-7-5-10(6-8-11)12-9-18-15(19-12)13-14(16(22)25-4-2)21-17(23)20-13/h5-9H,3-4H2,1-2H3,(H,18,19)(H2,20,21,23)
• InChIKey: GQDUUPUEGULZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 4-(4-ethoxyphenyl)-2'-oxo-2',3'-dihydro-1H,1'H-2,4'-biimidazole-5'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.731271
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.784228
• LogD (pH = 7.4): 1.7666875
• Log P: 1.7849784
• Molar Refractivity: 91.2587 cm^3
• Polarizability: 35.722023 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.58
• LOG S: -3.9
• Polar Surface Area: 112.86 Å^2
• Rotatable Bonds: 7