N-[(4-{2-[bis(2H3)methylamino]ethoxy}phenyl)methyl]-3,4-dimethoxybenzamide hydrochloride

• ChemBase编号: 171999
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: c1c(c(ccc1C(=O)NCc1ccc(cc1)OCCN(C)C)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCCN(C)C.Cl
• InChI: InChI=1S/C20H26N2O4.ClH/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,23);1H
• InChIKey: ZTOUXLLIPWWHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[bis(^2H₃)methylamino]ethoxy}phenyl)methyl]-3,4-dimethoxybenzamide hydrochloride
• IUPAC传统名: N-[(4-{2-[bis(^2H₃)methylamino]ethoxy}phenyl)methyl]-3,4-dimethoxybenzamide hydrochloride
• 别名: N-[[4-[2-(Dimethylamino-d6)ethoxy]phenyl]methyl]-3,4-dimethoxy Benzamide Hydrochloride; HSR-803-d6; HC-803-d6; Itax-d6; Ganaton-d6; Itopride-d6 Hydrochloride

登记号

• PubChem SID: 164227909
• PubChem CID: 71749645

理论计算性质

• Acid pKa: 14.712449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7529689
• LogD (pH = 7.4): 0.93125874
• Log P: 2.317666
• 摩尔折射率: 102.0544 cm^3
• 极化性: 39.197426 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I931502

Labelled Itopride (I931500). Dopamine D2-receptor antagonist with anticholinesterase activity. Gastroprokinetic.

参考文献

• Iwanaga, Y., et al; Jpn. J. Pharmacol., 56, 261 (1991)
• Mushiroda, T., et al.: Drug Metab. Dispos., 28, 1231 (1991)