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

• ChemBase编号: 326403
• 分子式: C20H25N3O3S2
• 平均质量: 419.5608
• 单一同位素质量: 419.13373368
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cscc1)C
• InChI: InChI=1S/C20H25N3O3S2/c1-22(13-18-8-10-27-16-18)15-19-12-21-20(28(24,25)11-9-26-2)23(19)14-17-6-4-3-5-7-17/h3-8,10,12,16H,9,11,13-15H2,1-2H3
• InChIKey: DIMVKTLQDOIECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4619176
• LogD (pH = 7.4): 2.7926407
• Log P: 2.7990103
• 摩尔折射率: 112.6845 cm^3
• 极化性: 44.173187 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.39
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9