N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}ethyl)phenyl]formamide

• ChemBase编号: 169212
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1c(c(cc(c1)C(CNC(Cc1ccc(cc1)OC)C)O)NC=O)O
• Canonical SMILES: O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O
• InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)
• InChIKey: BPZSYCZIITTYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)phenyl]formamide
• IUPAC传统名: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)phenyl]formamide
• 别名: D,L-N-[2-Hydroxy-5-[1-hydroxy-2-[(2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide; Formoterol-D6 (Major)(Mixture of Diastereomers)

登记号

• PubChem SID: 162263344
• PubChem CID: 45039298

理论计算性质

• Acid pKa: 8.607353
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1008605
• LogD (pH = 7.4): 0.03789571
• Log P: 1.0566727
• 摩尔折射率: 97.8715 cm^3
• 极化性: 37.432293 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethanol
• 外观: Tan Solid
• 熔点: 84-87°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under inert atmosphere

详细说明

Toronto Research Chemicals - F693402

A labelled selective β2-adrenergic receptor agonist. Used as an antiasthmatic.A representative lot is 80% d6, 18% d5, 2% d4.

参考文献

• Yoshida, T., et al.: Pharmacometrics, 26, 811 (1983)
• Anderson, G.P., et al.: 52, 2145 (1983)
• Bartow, R.A., et al.: Drugs, 55, 303 (1998)