1-(2-methanesulfonylethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 423952
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)C1COCC1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C16H20N2O3S/c1-22(19,20)10-8-18-12-17-15(13-5-3-2-4-6-13)16(18)14-7-9-21-11-14/h2-6,12,14H,7-11H2,1H3
• InChIKey: DDJHJJGRLBYUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19399163
• LogD (pH = 7.4): 0.640441
• Log P: 0.65274835
• Molar Refractivity: 85.7359 cm^3
• Polarizability: 35.034557 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.28
• LOG S: -1.77
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5