{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 393428
• 分子式: C18H30N4O3S2
• 平均质量: 414.5858
• 单一同位素质量: 414.17593284
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(C(c1nccs1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C18H30N4O3S2/c1-14(16-19-7-10-26-16)21(5)12-15-11-20-17(22(15)8-9-25-6)27(23,24)13-18(2,3)4/h7,10-11,14H,8-9,12-13H2,1-6H3
• InChIKey: OOBACWUKYCOSMU-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1853259
• LogD (pH = 7.4): 2.2167075
• Log P: 2.2171226
• 摩尔折射率: 108.5513 cm^3
• 极化性: 42.94661 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.52
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9