(2-hydroxy-3-{4-[(2-methoxyethoxy)methyl]phenoxy}propyl)[(2H7)propan-2-yl]amine

• ChemBase编号: 166321
• 分子式: C16H27NO4
• 平均质量: 297.38988
• 单一同位素质量: 297.19400835
• SMILES: c1cc(ccc1COCCOC)OCC(CNC(C)C)O
• Canonical SMILES: COCCOCc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C16H27NO4/c1-13(2)17-10-15(18)12-21-16-6-4-14(5-7-16)11-20-9-8-19-3/h4-7,13,15,17-18H,8-12H2,1-3H3
• InChIKey: QEWDDLNGKAKJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-3-{4-[(2-methoxyethoxy)methyl]phenoxy}propyl)[(^2H₇)propan-2-yl]amine
• IUPAC传统名: (2-hydroxy-3-{4-[(2-methoxyethoxy)methyl]phenoxy}propyl)(^2H₇)propan-2-ylamine
• 别名: 1-[4-[(2-Methoxyethoxy)methyl]phenoxy]-3-[[1-(methylethyl)-d7]amino]-2-propanol Fumarate; O-Desisopropyl-O-methyl Bisoprolol-d7 Hemifumarate

登记号

• PubChem SID: 162260454
• PubChem CID: 71315686

理论计算性质

• Acid pKa: 14.087972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7702113
• LogD (pH = 7.4): -0.80221826
• Log P: 1.4230204
• 摩尔折射率: 82.9861 cm^3
• 极化性: 32.945156 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D290192

A labelled impurity of Bisoprolol (B510500).

参考文献

• Tattersfield, A.E., et al.: Br. J. Clin. Pharmacol., 18, 343 (1984)
• Kohli, R.S., et al.: Eur. Heart J., 6, 845 (1984)
• Zachariah, P.K., et al.: Clin. Ther., 15, 779 (1984)