2-[ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 733071
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCO)CC)CC(C)C
• Canonical SMILES: OCCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-4-21(10-11-23)14-18-12-20-19(22(18)13-16(2)3)26(24,25)15-17-8-6-5-7-9-17/h5-9,12,16,23H,4,10-11,13-15H2,1-3H3
• InChIKey: GWGITFXFIQOQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})amino]ethanol
• 别名: 2-[{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.588404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5902649
• LogD (pH = 7.4): 2.232861
• Log P: 2.2520797
• 摩尔折射率: 105.1213 cm^3
• 极化性: 41.36939 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.19
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8