2-({[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 513381
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: c1(n(c(cn1)CN(CCO)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-23(21,22)16-17-11-15(13-18(2)9-10-20)19(16)12-14-7-5-4-6-8-14/h4-8,11,20H,3,9-10,12-13H2,1-2H3
• InChIKey: XNCAQVYBKAOPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5456849
• LogD (pH = 7.4): 0.9975156
• Log P: 1.0077766
• Molar Refractivity: 91.3771 cm^3
• Polarizability: 35.855648 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -0.92
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7