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

• ChemBase编号: 395765
• 分子式: C20H26N4O2S2
• 平均质量: 418.57604
• 单一同位素质量: 418.14971809
• SMILES: c1(n(c(cn1)CN(Cc1nccs1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1nccs1)C
• InChI: InChI=1S/C20H26N4O2S2/c1-3-28(25,26)20-22-14-18(15-23(2)16-19-21-11-13-27-19)24(20)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,11,13-14H,3,7,10,12,15-16H2,1-2H3
• InChIKey: FCFFLLXUNACXCL-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• LogD (pH = 5.5): 2.8691738
• LogD (pH = 7.4): 2.8873048
• Log P: 2.8875408
• 摩尔折射率: 113.5888 cm^3
• 极化性: 44.370766 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
• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.69
• LOG S: -2.27
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0