2-amino-N-{2-[2,5-bis(2H3)methoxyphenyl]-2-hydroxyethyl}acetamide hydrochloride

• ChemBase编号: 174625
• 分子式: C12H19ClN2O4
• 平均质量: 290.74326
• 单一同位素质量: 290.10333478
• SMILES: c1cc(cc(c1OC)C(CNC(=O)CN)O)OC.Cl
• Canonical SMILES: COc1ccc(cc1C(CNC(=O)CN)O)OC.Cl
• InChI: InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H
• InChIKey: MGCQZNBCJBRZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[2,5-bis(^2H₃)methoxyphenyl]-2-hydroxyethyl}acetamide hydrochloride
• IUPAC传统名: 2-amino-N-{2-[2,5-bis(^2H₃)methoxyphenyl]-2-hydroxyethyl}acetamide hydrochloride
• 别名: ST-1085-d6, Amatine-d6, Gutron-d6, Hipertan-d6, Metligine-d6, ProAmatine-d6,; Midodrine-d6, Hydrochloride

登记号

• PubChem SID: 164230535
• PubChem CID: 45359028

理论计算性质

• Acid pKa: 13.765054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4449556
• LogD (pH = 7.4): -1.7617897
• Log P: -0.95194644
• 摩尔折射率: 66.2238 cm^3
• 极化性: 26.114086 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M343752

A phenylalkanolamine derivative which has been found to be effective in treating hypertensive conditions due to their long lasting blood pressure increasing effects.

参考文献

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)