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

• ChemBase编号: 675257
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CCO)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: OCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O4S/c1-27(24,25)19-20-12-17(22(19)15-18-8-5-11-26-18)14-21(9-10-23)13-16-6-3-2-4-7-16/h2-4,6-7,12,18,23H,5,8-11,13-15H2,1H3
• InChIKey: URDMPERYQIRGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49777573
• LogD (pH = 7.4): 0.9085541
• Log P: 0.9173684
• 摩尔折射率: 104.9662 cm^3
• 极化性: 41.354645 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -0.29
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8