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

• ChemBase ID: 555795
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CCO)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3S/c1-2-29(27,28)22-23-15-21(25(22)17-20-11-7-4-8-12-20)18-24(13-14-26)16-19-9-5-3-6-10-19/h3-12,15,26H,2,13-14,16-18H2,1H3
• InChIKey: GVOXFFMDQGRGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3157744
• LogD (pH = 7.4): 2.723536
• Log P: 2.7322497
• Molar Refractivity: 115.9897 cm^3
• Polarizability: 45.435883 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -1.53
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9