[2-(diethylamino)ethyl]({[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})ethylamine

• ChemBase编号: 322837
• 分子式: C20H40N4O3S
• 平均质量: 416.6216
• 单一同位素质量: 416.28211216
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(CCN(CC)CC)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(CCN(CC)CC)CC
• InChI: InChI=1S/C20H40N4O3S/c1-8-22(9-2)11-12-23(10-3)16-18-15-21-19(24(18)13-14-27-7)28(25,26)17-20(4,5)6/h15H,8-14,16-17H2,1-7H3
• InChIKey: JCDHIZCKHKXCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})ethylamine
• IUPAC传统名: [2-(diethylamino)ethyl]({[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})ethylamine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.41433245
• LogD (pH = 7.4): 1.3595015
• Log P: 2.2809944
• 摩尔折射率: 117.1743 cm^3
• 极化性: 46.26895 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.26
• LOG S: 0.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9