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

• ChemBase编号: 454657
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: c1(n(c(cn1)CN(C(c1sccc1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H27N3O2S2/c1-4-28(25,26)21-22-15-19(16-23(3)17(2)20-11-8-14-27-20)24(21)13-12-18-9-6-5-7-10-18/h5-11,14-15,17H,4,12-13,16H2,1-3H3
• InChIKey: XSELLCNKNLWXSC-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-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.383739
• LogD (pH = 7.4): 4.0215306
• Log P: 4.040469
• 摩尔折射率: 115.7611 cm^3
• 极化性: 45.23443 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: 3.92
• LOG S: -2.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8