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

• ChemBase编号: 386773
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1cscc1)C
• InChI: InChI=1S/C15H23N3O3S2/c1-17(10-13-5-8-22-12-13)11-14-9-16-15(23(3,19)20)18(14)6-4-7-21-2/h5,8-9,12H,4,6-7,10-11H2,1-3H3
• InChIKey: RTKKEUJXQFIGNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6401955
• LogD (pH = 7.4): 0.97580177
• Log P: 0.9823076
• 摩尔折射率: 93.4339 cm^3
• 极化性: 36.45634 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -0.03
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7