5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}ethyl)benzene-1,3-diol

• ChemBase编号: 172977
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1c(cc(cc1O)C(CNC(Cc1ccc(cc1)OC)C)O)O
• Canonical SMILES: COc1ccc(cc1)CC(NCC(c1cc(O)cc(c1)O)O)C
• InChI: InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
• InChIKey: WHAUNCTVVNUUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• IUPAC传统名: 5-(1-hydroxy-2-{[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}ethyl)benzene-1,3-diol
• 别名: 5-[1-Hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol-d6; Methoxy Fenoterol-d6

登记号

• PubChem SID: 164228887
• PubChem CID: 71750086

理论计算性质

• Acid pKa: 8.871102
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6077493
• LogD (pH = 7.4): 0.47182858
• Log P: 1.6462177
• 摩尔折射率: 89.4799 cm^3
• 极化性: 34.99527 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Beige Solid

详细说明

Toronto Research Chemicals - M262672

Labelled Fenoterol (F248850) derivative, an β2-adrenergic agonist. Bronchodilator; tocolytic.

参考文献

• Schuster, B., et al. Arzneim.-Forsch., 19, 1905 (1969)
• Gerris, J., et al.: Eur. J. Clin. Pharmacol., 18, 443 (1969)
• Heel, R.C., et al.: Drugs, 15, 3 (1969)