1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase ID: 569575
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: C(c1cc(NC(=O)NCCc2nc[nH]c2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-2-24-13-4-3-10(15(16,17)18)7-12(13)22-14(23)20-6-5-11-8-19-9-21-11/h3-4,7-9H,2,5-6H2,1H3,(H,19,21)(H2,20,22,23)
• InChIKey: HXDIOGFVXJXGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea
• IUPAC Traditional name: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea
• Synonyms: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-(1H-imidazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3134661
• LogD (pH = 7.4): 2.0505197
• Log P: 2.1025596
• Molar Refractivity: 83.4245 cm^3
• Polarizability: 30.161108 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.39
• LOG S: -4.59
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7