4-(4-ethoxyphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase ID: 315848
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: n1c([nH]cc1c1ccc(cc1)OCC)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H18N2O3S/c1-3-23-15-8-4-13(5-9-15)17-12-19-18(20-17)14-6-10-16(11-7-14)24(2,21)22/h4-12H,3H2,1-2H3,(H,19,20)
• InChIKey: RFHYCGBJFJYJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole
• Synonyms: 4-(4-ethoxyphenyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7820075
• LogD (pH = 7.4): 2.949416
• Log P: 2.952067
• Molar Refractivity: 104.094 cm^3
• Polarizability: 38.70394 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -4.82
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 5