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

• ChemBase编号: 732675
• 分子式: C19H31N3O3S2
• 平均质量: 413.59774
• 单一同位素质量: 413.18068387
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(C(c1sccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C19H31N3O3S2/c1-15(17-8-7-11-26-17)21(5)13-16-12-20-18(22(16)9-10-25-6)27(23,24)14-19(2,3)4/h7-8,11-12,15H,9-10,13-14H2,1-6H3
• InChIKey: MVLODLDPPBWYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5915422
• LogD (pH = 7.4): 3.227049
• Log P: 3.2458556
• 摩尔折射率: 110.8307 cm^3
• 极化性: 43.7974 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9