[2-(diethylamino)ethyl]({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 518258
• 分子式: C19H38N4O3S
• 平均质量: 402.59502
• 单一同位素质量: 402.2664621
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CCN(CC)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CCN(CC)CC)C
• InChI: InChI=1S/C19H38N4O3S/c1-7-22(8-2)11-10-21(5)16-18-15-20-19(23(18)12-13-26-6)27(24,25)14-9-17(3)4/h15,17H,7-14,16H2,1-6H3
• InChIKey: NJFDHKNFMOWEDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7807582
• LogD (pH = 7.4): 0.9927301
• Log P: 1.9128006
• 摩尔折射率: 112.7056 cm^3
• 极化性: 44.429394 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: 2.86
• LOG S: 0.05
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9