1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-methoxyphenyl)-1H-imidazole

• ChemBase ID: 832050
• Molecular Formular: C18H17FN2O3S
• Molecular Mass: 360.4025832
• Monoisotopic Mass: 360.09439163
• SMILES: c1(c2c(OC)cccc2)n(CCS(=O)(=O)c2ccc(cc2)F)ccn1
• Canonical SMILES: COc1ccccc1c1nccn1CCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O3S/c1-24-17-5-3-2-4-16(17)18-20-10-11-21(18)12-13-25(22,23)15-8-6-14(19)7-9-15/h2-11H,12-13H2,1H3
• InChIKey: QWZMQQZTGXHLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(2-methoxyphenyl)imidazole
• Synonyms: 1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(2-methoxyphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.942892
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4472377
• LogD (pH = 7.4): 2.871434
• Log P: 2.8824713
• Molar Refractivity: 103.2867 cm^3
• Polarizability: 37.0099 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.85
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6