3-[2-(2H5)ethylphenyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 168199
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: c1ccc2c(c1)nc(n(c2=O)c1ccccc1CC)C
• Canonical SMILES: CCc1ccccc1n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3
• InChIKey: UVTJKLLUVOTSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(^2H₅)ethylphenyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(^2H₅)ethylphenyl]-2-methylquinazolin-4-one
• 别名: 3-[2-Ethylphenyl]-2-(methyl-d3)-4(3H)-quinazolinone Monohydrochloride; 3-[o-Ethylphenyl]-2-(methyl-d3)-4(3H)-quinazolinone Hydrochloride; Aolan-d3 Hydrochloride; Athinazone-d3 Hydrochloride; Ethinazone-d3 Hydrochloride; NSC 96163-d3 Hydrochloride; Etaqualone-d3 Hydrochloride (Major)

登记号

• PubChem SID: 162262331
• PubChem CID: 71316434

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.613065
• LogD (pH = 7.4): 3.613065
• Log P: 3.613065
• 摩尔折射率: 81.7064 cm^3
• 极化性: 30.28859 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 232-236°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E673502

The labelled derivative of a Methaqualone (M225900) analogue with sedative and hypnotic properties, and used for the treatment of insomnia.

参考文献

• Squires, R. et al.: Neurochem. Res., 25, 1587 (2000)
• Pflegel, P. et al.: Pharmazie, 22, 643 (2000)
• Kuhnert-Brandstaetter, M. et al.: Microchem. J., 17, 739 (2000)