4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-(2H3)methoxybenzamide

• ChemBase编号: 163030
• 分子式: C14H22BrN3O2
• 平均质量: 344.24738
• 单一同位素质量: 343.08953896
• SMILES: c1(c(cc(c(c1)C(=O)NCCN(CC)CC)OC)N)Br
• Canonical SMILES: CCN(CCNC(=O)c1cc(Br)c(cc1OC)N)CC
• InChI: InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
• InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-(^2H₃)methoxybenzamide
• IUPAC传统名: 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-(^2H₃)methoxybenzamide
• 别名: 4-Amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide; 2-Methoxy-4-amino-5-bromo-N,N-diethylaminoethylbenzamide; N-Diethylaminoethyl-2-methoxy-4-amino-5-bromobenzamide; Emepride; Emoril; Viadil; Bromopride-d3

登记号

• CAS号: 1189498-49-4
• PubChem SID: 162257165
• PubChem CID: 46780903

理论计算性质

• Acid pKa: 14.580027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.659605
• LogD (pH = 7.4): -0.0861164
• Log P: 1.561978
• 摩尔折射率: 86.3358 cm^3
• 极化性: 32.19768 Å^3
• 极化表面积: 67.59 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 - B686647

An antiemetic.

参考文献

• Fontaine, J., et al.: Arch. Int. Pharmacodyn. Ther., 213, 322 (1975)
• Lucker, P.W., et al.: Arzneim.-Forsch., 33, 453 (1983)