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

• ChemBase编号: 533373
• 分子式: C17H25N3O4S2
• 平均质量: 399.5281
• 单一同位素质量: 399.1286483
• SMILES: c1(n(c(cn1)CN(Cc1sccc1)CCO)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: OCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C17H25N3O4S2/c1-26(22,23)17-18-10-14(20(17)12-15-4-2-8-24-15)11-19(6-7-21)13-16-5-3-9-25-16/h3,5,9-10,15,21H,2,4,6-8,11-13H2,1H3
• InChIKey: NECUBPFAGMUGDJ-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}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.59175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4603952
• LogD (pH = 7.4): 0.822963
• Log P: 0.8302498
• 摩尔折射率: 101.8561 cm^3
• 极化性: 40.064865 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: 0.67
• LOG S: -0.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8