5-[3,5-bis(2H3)methylphenoxymethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 172701
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c1c(cc(cc1C)C)OCC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
• InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(^2H₃)methylphenoxymethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 5-[3,5-bis(^2H₃)methylphenoxymethyl]-1,3-oxazolidin-2-one
• 别名: 5-[(3,5-Dimethylphenoxy)methyl]oxazolidin-2-one-d6; AHR-438-d6; Skelaxin-d6; Metaxalone-d6

登记号

• PubChem SID: 164228611
• PubChem CID: 44468883

理论计算性质

• Acid pKa: 13.1439085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3718133
• LogD (pH = 7.4): 2.3718126
• Log P: 2.3718133
• 摩尔折射率: 59.322 cm^3
• 极化性: 23.23859 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid
• 熔点: 117-119°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M225852

It is a muscle relaxant used to relax muscles and relieve pain.