2-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase ID: 701808
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(c(ncn1CCOCC)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: CCOCCn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-2-25-13-12-22-14-21-18(15-8-4-3-5-9-15)19(22)16-10-6-7-11-17(16)20(23)24/h3-11,14H,2,12-13H2,1H3,(H,23,24)
• InChIKey: WGCKHIQXKMTNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]benzoic acid
• Synonyms: 2-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2732735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1062534
• LogD (pH = 7.4): 0.623422
• Log P: 2.4538853
• Molar Refractivity: 96.7357 cm^3
• Polarizability: 39.37967 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.08
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7