{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 685786
• 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(Cc1c(ccs1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1sccc1C
• InChI: InChI=1S/C21H27N3O2S2/c1-17-11-13-27-20(17)16-23(2)15-19-14-22-21(28(3,25)26)24(19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,11,13-14H,7,10,12,15-16H2,1-3H3
• InChIKey: VIOVFWUWHWETLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4095232
• LogD (pH = 7.4): 4.0535827
• Log P: 4.072887
• 摩尔折射率: 116.3189 cm^3
• 极化性: 45.152306 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: 3.92
• LOG S: -2.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8