{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 657800
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1onc(c1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C21H28N4O3S/c1-16(2)15-29(26,27)21-22-11-19(25(21)12-18-8-6-5-7-9-18)13-24(4)14-20-10-17(3)23-28-20/h5-11,16H,12-15H2,1-4H3
• InChIKey: JIEHRFIDPDFQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6438355
• LogD (pH = 7.4): 2.7246299
• Log P: 2.7257636
• 摩尔折射率: 114.604 cm^3
• 极化性: 44.413208 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.06
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8