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

• ChemBase编号: 568786
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1cscc1)C
• InChI: InChI=1S/C21H27N3O2S2/c1-3-28(25,26)21-22-14-20(16-23(2)15-19-11-13-27-17-19)24(21)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,11,13-14,17H,3,7,10,12,15-16H2,1-2H3
• InChIKey: KMAHDHGPPPIRGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5945516
• LogD (pH = 7.4): 3.9295352
• Log P: 3.9360235
• 摩尔折射率: 116.1592 cm^3
• 极化性: 45.232967 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9