N-(2-chloro-4-{[2-(diethylamino)ethyl]carbamoyl}-5-methoxyphenyl)sulfamic acid

• ChemBase编号: 174575
• 分子式: C14H22ClN3O5S
• 平均质量: 379.85958
• 单一同位素质量: 379.0968695
• SMILES: c1c(c(cc(c1C(=O)NCCN(CC)CC)OC)NS(=O)(=O)O)Cl
• Canonical SMILES: CCN(CCNC(=O)c1cc(Cl)c(cc1OC)NS(=O)(=O)O)CC
• InChI: InChI=1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)
• InChIKey: ZHMTXLHHLGRAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-{[2-(diethylamino)ethyl]carbamoyl}-5-methoxyphenyl)sulfamic acid
• IUPAC传统名: N-(2-chloro-4-{[2-(diethylamino)ethyl]carbamoyl}-5-methoxyphenyl)sulfamic acid
• 别名: N-[2-Chloro-4-[[[2-(diethylamino)ethyl]amino]carbonyl]-5-methoxyphenyl]sulfamic Acid; Metoclopramide N4-Sulfonate

登记号

• CAS号: 27260-42-0
• PubChem SID: 164230485
• PubChem CID: 14621640

理论计算性质

• Acid pKa: -2.0961864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7597438
• LogD (pH = 7.4): -0.7681332
• Log P: -0.7596413
• 摩尔折射率: 92.7399 cm^3
• 极化性: 36.212605 Å^3
• 极化表面积: 107.97 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 - M338680

A major glucuronide metabolite of Metoclopramide (M338685).

参考文献

• Arita, T., et al.: Chem. Pharm. Bull., 18, 1675 ( (1970)
• Maurich, V, et al.: Eur. J. Med. Chem., 30, 757 (1970)