ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 579308
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CCOc1c(cc(cc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-24-17(22)16-14(19-18(23)20-16)11-21(4)8-9-25-15-7-6-12(2)10-13(15)3/h6-7,10H,5,8-9,11H2,1-4H3,(H2,19,20,23)
• InChIKey: QPSUEWBVICXIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 5-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.858096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1181952
• LogD (pH = 7.4): 2.3966813
• Log P: 2.5305884
• Molar Refractivity: 96.8918 cm^3
• Polarizability: 36.636566 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -4.94
• Polar Surface Area: 87.42 Å^2
• Rotatable Bonds: 9