3-{4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol

• ChemBase ID: 689262
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: n1c([nH]cc1c1ccc(cc1)OCC)c1ccc(C#CCO)cc1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1ccc(cc1)C#CCO
• InChI: InChI=1S/C20H18N2O2/c1-2-24-18-11-9-16(10-12-18)19-14-21-20(22-19)17-7-5-15(6-8-17)4-3-13-23/h5-12,14,23H,2,13H2,1H3,(H,21,22)
• InChIKey: WFEXGIXWRPIHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol
• Synonyms: 3-{4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]phenyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.104087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6068313
• LogD (pH = 7.4): 3.8147728
• Log P: 3.8182526
• Molar Refractivity: 102.5382 cm^3
• Polarizability: 37.809376 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.03
• LOG S: -5.82
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 6