{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 466469
• 分子式: C21H27N3O3S2
• 平均质量: 433.58738
• 单一同位素质量: 433.14938374
• SMILES: c1(n(c(cn1)CN(C(c1sccc1)C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H27N3O3S2/c1-17(20-10-7-12-28-20)23(2)16-19-14-22-21(29(25,26)13-11-27-3)24(19)15-18-8-5-4-6-9-18/h4-10,12,14,17H,11,13,15-16H2,1-3H3
• InChIKey: AOGGAXBAXBDJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[1-(2-thienyl)ethyl]amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.14
• 极化表面积: 64.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.095692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6973848
• LogD (pH = 7.4): 3.3294177
• Log P: 3.3480246
• 摩尔折射率: 116.8874 cm^3
• 极化性: 46.013603 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10