methyl 2-hydroxy-5-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]benzoate

• ChemBase编号: 396339
• 分子式: C14H16N2O5S
• 平均质量: 324.35224
• 单一同位素质量: 324.07799262
• SMILES: c1(cc(c2n(CCS(=O)(=O)C)ccn2)ccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C14H16N2O5S/c1-21-14(18)11-9-10(3-4-12(11)17)13-15-5-6-16(13)7-8-22(2,19)20/h3-6,9,17H,7-8H2,1-2H3
• InChIKey: XYZCJRQWYMEJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]benzoate
• IUPAC传统名: methyl 2-hydroxy-5-[1-(2-methanesulfonylethyl)imidazol-2-yl]benzoate
• 别名: methyl 2-hydroxy-5-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}benzoate

理论计算性质

JChem

• Acid pKa: 9.390924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52815384
• LogD (pH = 7.4): 1.1057025
• Log P: 1.1328263
• 摩尔折射率: 91.0847 cm^3
• 极化性: 32.190212 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.09
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6