5-(2-methoxyphenoxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 172658
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: c1ccc(c(c1)OC)OCC1CNC(=O)O1
• Canonical SMILES: COc1ccccc1OCC1CNC(=O)O1
• InChI: InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)
• InChIKey: ZMNSRFNUONFLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-1,3-oxazolidin-2-one; 5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: mephenoxalone
• 别名: 5-[(2-Methoxyphenoxy)-methyl]-2-oxazolidinone; 5-(o-Methoxyphenoxymethyl)-2-oxazolidinone; Metoxadone; Methoxydone; Dorsiflex; Xerene; Mephenoxalone; 5-((2-Methoxyphenoxy)methyl)oxazolidin-2-one; 5-((2-methoxyphenoxy)methyl)-2-oxazolidinone

登记号

• CAS号: 25754; 70-07-5
• MDL号: MFCD00242850
• PubChem SID: 164228568
• PubChem CID: 6257

理论计算性质

• Acid pKa: 12.680935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1872994
• LogD (pH = 7.4): 1.1872973
• Log P: 1.1872994
• 摩尔折射率: 55.7028 cm^3
• 极化性: 22.115322 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - M224900

Muscle relaxant, also used as a mild tranquilizer.

参考文献

• Erk N., et al.: J. Pharm. Biomed. Anal., 21, 429(1999)
• Marrero-Ponce, Y., et al.: Bioorg. Med. Chem., 13, 2881 (1999)
• Vilar, S., et al.: J. Med. Chem., 49, 1118 (1999)