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

• ChemBase编号: 330962
• 分子式: C19H23N3O2S2
• 平均质量: 389.53482
• 单一同位素质量: 389.12316899
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cscc1)C
• InChI: InChI=1S/C19H23N3O2S2/c1-3-26(23,24)19-20-11-18(14-21(2)12-17-9-10-25-15-17)22(19)13-16-7-5-4-6-8-16/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: QJGWFTFGSUHFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.85

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.790821
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8651125
• LogD (pH = 7.4): 3.1964083
• Log P: 3.2027936
• 摩尔折射率: 106.8032 cm^3
• 极化性: 41.628258 Å^3
• 极化表面积: 55.2 Å^2