{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 827353
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H29N3O2S/c1-4-29(27,28)23-24-16-22(26(23)15-14-20-8-6-5-7-9-20)18-25(3)17-21-12-10-19(2)11-13-21/h5-13,16H,4,14-15,17-18H2,1-3H3
• InChIKey: LOHWZCDLSQEGSK-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(4-methylbenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6471272
• LogD (pH = 7.4): 4.2094903
• Log P: 4.2244344
• 摩尔折射率: 119.4936 cm^3
• 极化性: 46.509605 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.62
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8