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

• ChemBase编号: 583795
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: c1(n(c(cn1)CN(C(C)C)CCO)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: OCCN(C(C)C)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C15H27N3O4S/c1-12(2)17(6-7-19)10-13-9-16-15(23(3,20)21)18(13)11-14-5-4-8-22-14/h9,12,14,19H,4-8,10-11H2,1-3H3
• InChIKey: LICGSPPPITUPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9290234
• LogD (pH = 7.4): -0.069759235
• Log P: -0.033721708
• 摩尔折射率: 89.521 cm^3
• 极化性: 35.480003 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.15
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6