ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate

• ChemBase编号: 168662
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: c1cc(ccc1C(CN(C)C)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)OC)CN(C)C
• InChI: InChI=1S/C14H21NO3/c1-5-18-14(16)13(10-15(2)3)11-6-8-12(17-4)9-7-11/h6-9,13H,5,10H2,1-4H3
• InChIKey: AYXZUXPFYCNRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
• IUPAC传统名: ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
• 别名: α-[(Dimethylamino)methyl]-4-methoxybenzeneacetic Acid Ethyl Ester; Ethyl α-(p-Methoxyphenyl)-β-(dimethylamino)propionate

登记号

• CAS号: 323176-93-8
• PubChem SID: 162262794
• PubChem CID: 11345737

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.066255
• LogD (pH = 7.4): 0.6517285
• Log P: 1.9269865
• 摩尔折射率: 71.4225 cm^3
• 极化性: 28.022644 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E925055

An impurity of Venlafaxine (impurity B).