benzyl 2-(2-benzylprop-2-enamido)acetate

• ChemBase编号: 166051
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c1(CC(=C)C(=O)NCC(=O)OCc2ccccc2)ccccc1
• Canonical SMILES: O=C(CNC(=O)C(=C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-15(12-16-8-4-2-5-9-16)19(22)20-13-18(21)23-14-17-10-6-3-7-11-17/h2-11H,1,12-14H2,(H,20,22)
• InChIKey: YKINYFHTXSOMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(2-benzylprop-2-enamido)acetate
• IUPAC传统名: benzyl 2-(2-benzylprop-2-enamido)acetate
• 别名: N-[1-Oxo-2-(phenylmethyl)-2-propen-1-yl]glycine Phenylmethyl Ester; N-[1-Oxo-2-(phenylmethyl)-2-propenyl]glycine Phenylmethyl Ester; Racecadotril Impurity F; Benzyl[(2-benzylprop-2-enoyl)amino]acetate; 2-Des(acetylthiomethyl)-2-methylene Racecadotril

登记号

• CAS号: 87428-99-7
• PubChem SID: 162260184
• PubChem CID: 13242778

理论计算性质

• Acid pKa: 13.364066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2719352
• LogD (pH = 7.4): 3.2719536
• Log P: 3.2719543
• 摩尔折射率: 88.5297 cm^3
• 极化性: 34.541363 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288425

An impurity of the antidiarrheal Racecadotril (R070600).

参考文献

• Reddy, K.M. et al.: Pharmazie, 61, 994 (2006)