{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 470554
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(n(c(cn1)CN(C(c1nc(cs1)C)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C21H28N4O2S2/c1-5-29(26,27)21-22-13-19(25(21)12-11-18-9-7-6-8-10-18)14-24(4)17(3)20-23-16(2)15-28-20/h6-10,13,15,17H,5,11-12,14H2,1-4H3
• InChIKey: PWVCXZKLSJZYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0887344
• LogD (pH = 7.4): 3.1423779
• Log P: 3.1431065
• 摩尔折射率: 118.0732 cm^3
• 极化性: 46.12508 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.61
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8