2-(2-ethoxyphenoxymethyl)-4-methylmorpholine

• ChemBase编号: 174561
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: c1cccc(c1OCC)OCC1CN(CCO1)C
• Canonical SMILES: CCOc1ccccc1OCC1OCCN(C1)C
• InChI: InChI=1S/C14H21NO3/c1-3-16-13-6-4-5-7-14(13)18-11-12-10-15(2)8-9-17-12/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: VZKFJMVFJRJATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenoxymethyl)-4-methylmorpholine
• IUPAC传统名: 2-(2-ethoxyphenoxymethyl)-4-methylmorpholine
• 别名: 2-[(2-Ethoxyphenoxy)methyl]-4-methylmorpholine; ICI 70098; N-Methyl Viloxazine

登记号

• CAS号: 48173-47-3
• PubChem SID: 164230471
• PubChem CID: 53476072

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65694654
• LogD (pH = 7.4): 1.7968286
• Log P: 1.8746223
• 摩尔折射率: 70.4968 cm^3
• 极化性: 27.903126 Å^3
• 极化表面积: 30.93 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 - M338510

N-Methyl 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)