ethyl 1-(4-methylphenyl)-1H-imidazole-2-carboxylate

• ChemBase ID: 865868
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n(c2ccc(cc2)C)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-14-8-9-15(12)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
• InChIKey: VUVXRKUDBLQEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methylphenyl)-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-(4-methylphenyl)imidazole-2-carboxylate
• Synonyms: ethyl 1-(4-methylphenyl)-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.786815
• LogD (pH = 7.4): 2.7876508
• Log P: 2.7876616
• Molar Refractivity: 75.2987 cm^3
• Polarizability: 25.44836 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -3.69
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4