3-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]quinoline

• ChemBase ID: 786925
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1cc2c(nc1)cccc2
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1c1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c1-27(25,26)12-11-24-15-23-20(16-7-3-2-4-8-16)21(24)18-13-17-9-5-6-10-19(17)22-14-18/h2-10,13-15H,11-12H2,1H3
• InChIKey: RGHWNBZBXYPAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]quinoline
• IUPAC Traditional name: 3-[3-(2-methanesulfonylethyl)-5-phenylimidazol-4-yl]quinoline
• Synonyms: 3-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3240108
• LogD (pH = 7.4): 2.512937
• Log P: 2.5161011
• Molar Refractivity: 105.6761 cm^3
• Polarizability: 45.460197 Å^3
• Polar Surface Area: 64.85 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: 2.34
• LOG S: -3.95
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5