N-[(4-acetylmorpholin-2-yl)methyl]-4-acetamido-2-ethoxybenzamide

• ChemBase编号: 166767
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1C(OCCN1C(=O)C)CNC(=O)c1ccc(cc1OCC)NC(=O)C
• Canonical SMILES: CCOc1cc(ccc1C(=O)NCC1OCCN(C1)C(=O)C)NC(=O)C
• InChI: InChI=1S/C18H25N3O5/c1-4-25-17-9-14(20-12(2)22)5-6-16(17)18(24)19-10-15-11-21(13(3)23)7-8-26-15/h5-6,9,15H,4,7-8,10-11H2,1-3H3,(H,19,24)(H,20,22)
• InChIKey: VOYHAACPSNQVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetylmorpholin-2-yl)methyl]-4-acetamido-2-ethoxybenzamide
• IUPAC传统名: N-[(4-acetylmorpholin-2-yl)methyl]-4-acetamido-2-ethoxybenzamide
• 别名: 4-(Acetylamino)-N-[(4-acetyl-2-morpholinyl)methyl]-2-ethoxy-benzamide; N,N-Diacetyl Des-5'-chloro-4-fluorobenzyl Mosapride

登记号

• CAS号: 170799-31-2
• PubChem SID: 162260900
• PubChem CID: 10473894

理论计算性质

• Acid pKa: 13.369716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42878595
• LogD (pH = 7.4): -0.42878574
• Log P: -0.4287853
• 摩尔折射率: 97.1429 cm^3
• 极化性: 36.543587 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - D324740

Intermediate in the preparation of Mosapride and its metabolites.

参考文献

• Kato, S., et al.: Chem. Pharm. Bull., 43, 699 (1995)