2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 436643
• 分子式: C17H33N3O3S
• 平均质量: 359.52722
• 单一同位素质量: 359.22426293
• SMILES: c1(n(c(cn1)CN(CCO)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CCO)C
• InChI: InChI=1S/C17H33N3O3S/c1-5-6-9-20-16(14-19(4)10-11-21)13-18-17(20)24(22,23)12-7-8-15(2)3/h13,15,21H,5-12,14H2,1-4H3
• InChIKey: AOXMFUBDQUPNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8387986
• LogD (pH = 7.4): 2.2954414
• Log P: 2.3058813
• 摩尔折射率: 98.9127 cm^3
• 极化性: 39.15191 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -1.7
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9