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

• ChemBase编号: 490165
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1cscc1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cscc1
• InChI: InChI=1S/C21H27N3O2S2/c1-17(2)16-28(25,26)21-22-11-20(14-23(3)12-19-9-10-27-15-19)24(21)13-18-7-5-4-6-8-18/h4-11,15,17H,12-14,16H2,1-3H3
• InChIKey: LBSRGTGSZVMUGH-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)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7527294
• LogD (pH = 7.4): 4.0839067
• Log P: 4.090289
• 摩尔折射率: 115.7988 cm^3
• 极化性: 45.308094 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8