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

• ChemBase编号: 725069
• 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(c1nccs1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C21H28N4O2S2/c1-4-29(26,27)21-23-15-19(16-24(3)17(2)20-22-12-14-28-20)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,12,14-15,17H,4,8,11,13,16H2,1-3H3
• InChIKey: MXWCKCHXLUVODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.424273
• LogD (pH = 7.4): 3.4558868
• Log P: 3.456305
• 摩尔折射率: 118.0827 cm^3
• 极化性: 46.209213 Å^3
• 极化表面积: 68.09 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: 3.0
• LOG S: -1.97
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9