ethyl 2-({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 414451
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: c1(n(c(cn1)CN(CC(=O)OCC)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CC(=O)OCC)C
• InChI: InChI=1S/C14H25N3O5S/c1-5-22-13(18)11-16(2)10-12-9-15-14(23(4,19)20)17(12)7-6-8-21-3/h9H,5-8,10-11H2,1-4H3
• InChIKey: QCUWULKWWSWPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate

理论计算性质

Provided by Chembridge

• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0
• Log P: 0.24
• LOG S: 0.4

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5469736
• LogD (pH = 7.4): -0.5419861
• Log P: -0.54192215
• 摩尔折射率: 87.3178 cm^3
• 极化性: 34.55685 Å^3
• 极化表面积: 90.73 Å^2