sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)propoxy]-2-methoxybenzene

• ChemBase编号: 172721
• 分子式: C11H14NNaO8S
• 平均质量: 343.28553
• 单一同位素质量: 343.03378169
• SMILES: c1(ccccc1OCC(COC(=O)N)OS(=O)(=O)[O-])OC.[Na+]
• Canonical SMILES: COc1ccccc1OCC(OS(=O)(=O)[O-])COC(=O)N.[Na+]
• InChI: InChI=1S/C11H15NO8S.Na/c1-17-9-4-2-3-5-10(9)18-6-8(7-19-11(12)13)20-21(14,15)16;/h2-5,8H,6-7H2,1H3,(H2,12,13)(H,14,15,16);/q;+1/p-1
• InChIKey: FYHFYAQEVOZTLQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)propoxy]-2-methoxybenzene
• IUPAC传统名: sodium 1-[3-(carbamoyloxy)-2-(sulfonatooxy)propoxy]-2-methoxybenzene
• 别名: 3-(2-Methoxyphenoxy)-1,2-propanediol 1-Carbamate 2-(Hydrogen Sulfate) Sodium Salt; Methocarbamol-O-sulfate Sodium Salt

登记号

• PubChem SID: 164228631
• PubChem CID: 71749987

理论计算性质

• Acid pKa: -1.8847048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8763626
• LogD (pH = 7.4): -1.8763667
• Log P: 0.50003195
• 摩尔折射率: 67.9375 cm^3
• 极化性: 28.291506 Å^3
• 极化表面积: 137.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M225970

A metabolite of Methocarbamol (M225950).