2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate

• ChemBase编号: 174773
• 分子式: C21H25ClFN3O4
• 平均质量: 437.8923032
• 单一同位素质量: 437.1517622
• SMILES: c1c(ccc(c1)C[N+]1(CC(OCC1)CNC(=O)c1cc(c(cc1OCC)N)Cl)[O-])F
• Canonical SMILES: CCOc1cc(N)c(cc1C(=O)NCC1OCC[N+](C1)([O-])Cc1ccc(cc1)F)Cl
• InChI: InChI=1S/C21H25ClFN3O4/c1-2-29-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(28,7-8-30-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
• InChIKey: IMJYXYWPAQJNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
• IUPAC传统名: 2-{[(4-amino-5-chloro-2-ethoxyphenyl)formamido]methyl}-4-[(4-fluorophenyl)methyl]morpholin-4-ium-4-olate
• 别名: 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-4-oxido-2-morpholinyl]methyl]benzamide; Mosapride N-Oxide

登记号

• CAS号: 1161443-73-7
• PubChem SID: 164230683
• PubChem CID: 71750822

理论计算性质

• Acid pKa: 14.463725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6244771
• LogD (pH = 7.4): 1.6245279
• Log P: 1.6245286
• 摩尔折射率: 114.3878 cm^3
• 极化性: 42.569683 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White to Off-White Solid
• 熔点: 177-179°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M731015

A metabolite of Mosapride (M731000).

参考文献

• Chen, H., et al.: J. Pharm. Biomed. Anal., 40, 142 (2006)
• Pedraglio, S., et al.: J. Pharm. Biomed. Anal., 44, 665 (2006)
• Christopher, L., et al.: Drug Metab. Dispos., 36, 1341 (2006)
• Curran, M., et al.: Drugs, 68, 981 (2006)