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

• ChemBase编号: 594729
• 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(C(c1nocc1)C)C)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1nocc1)C)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-16(2)15-29(26,27)21-22-12-19(25(21)13-18-8-6-5-7-9-18)14-24(4)17(3)20-10-11-28-23-20/h5-12,16-17H,13-15H2,1-4H3
• InChIKey: XLWVPALPBCCPGR-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)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2955806
• LogD (pH = 7.4): 3.3242505
• Log P: 3.3246284
• 摩尔折射率: 114.1067 cm^3
• 极化性: 44.491646 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: 2.86
• LOG S: -1.86
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8