{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}dimethylamine

• ChemBase ID: 696998
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(n(c(cn1)CN(C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-22(20,21)16-17-12-15(13-18(2)3)19(16)11-10-14-8-6-5-7-9-14/h5-9,12H,4,10-11,13H2,1-3H3
• InChIKey: CITLYWXLXINTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}dimethylamine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}dimethylamine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3878784
• LogD (pH = 7.4): 1.9705894
• Log P: 1.9865398
• Molar Refractivity: 89.8398 cm^3
• Polarizability: 35.14797 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -1.07
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5