6-(2-ethoxyphenoxymethyl)morpholin-3-one

• ChemBase编号: 176065
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c1cccc(c1OCC)OCC1CNC(=O)CO1
• Canonical SMILES: CCOc1ccccc1OCC1CNC(=O)CO1
• InChI: InChI=1S/C13H17NO4/c1-2-16-11-5-3-4-6-12(11)18-8-10-7-14-13(15)9-17-10/h3-6,10H,2,7-9H2,1H3,(H,14,15)
• InChIKey: SLTGTEZJMITYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-ethoxyphenoxymethyl)morpholin-3-one
• IUPAC传统名: 6-(2-ethoxyphenoxymethyl)morpholin-3-one
• 别名: 6-[(2-Ethoxyphenoxy)methyl]-3-morpholinone; ICI 69322; 5-Oxo Viloxazine

登记号

• CAS号: 56305-61-4
• PubChem SID: 164231975
• PubChem CID: 68215123

理论计算性质

• Acid pKa: 12.697229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7506946
• LogD (pH = 7.4): 0.75069267
• Log P: 0.75069463
• 摩尔折射率: 65.2812 cm^3
• 极化性: 25.777357 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O867200

5-Oxo Viloxazine is a metabolite of Viloxazine (V312440).

参考文献

• Case, D.E., et al.: Xenobiotica, 5, 83 (1975)
• Blackburn, Thomas P., et al.: Eur. J. Pharmacol., 52, 367 (1975)