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

• ChemBase ID: 695865
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c1(n(CCS(=O)(=O)C)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: CS(=O)(=O)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C15H15N3O2S/c1-21(19,20)11-10-18-9-8-17-15(18)13-6-7-16-14-5-3-2-4-12(13)14/h2-9H,10-11H2,1H3
• InChIKey: GPDPWOCSURIUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4199227
• LogD (pH = 7.4): 0.9250799
• Log P: 0.9405693
• Molar Refractivity: 90.9998 cm^3
• Polarizability: 33.728035 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.02
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4