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

• ChemBase编号: 493920
• 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(Cc1nc(sc1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H26N4O2S2/c1-4-28(25,26)20-21-12-19(14-23(3)13-18-15-27-16(2)22-18)24(20)11-10-17-8-6-5-7-9-17/h5-9,12,15H,4,10-11,13-14H2,1-3H3
• InChIKey: NFALNVGJWHXSIK-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)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5537271
• LogD (pH = 7.4): 2.5740767
• Log P: 2.5743423
• 摩尔折射率: 113.5793 cm^3
• 极化性: 44.286648 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: 2.81
• LOG S: -1.72
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8