5-(4-ethoxyphenyl)-5-(2H5)ethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 168367
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: C1(=O)NC(=O)NC(=O)C1(CC)c1ccc(cc1)OCC
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C14H16N2O4/c1-3-14(11(17)15-13(19)16-12(14)18)9-5-7-10(8-6-9)20-4-2/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19)
• InChIKey: NIEZSPZJJAAUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethoxyphenyl)-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(4-ethoxyphenyl)-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• 别名: 5-(4-Ethoxyphenyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione-d5; 5-(4-Ethoxyphenyl)-5-(ethyl-d5)barbituric Acid

登记号

• CAS号: 1189662-98-3
• PubChem SID: 162262499
• PubChem CID: 45039174

理论计算性质

• Acid pKa: 8.136713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6044769
• LogD (pH = 7.4): 1.5332571
• Log P: 1.6054668
• 摩尔折射率: 70.9581 cm^3
• 极化性: 27.55066 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale-Brown Solid

详细说明

Toronto Research Chemicals - E892702

Labelled 5-(4-Ethoxyphenyl)-5-ethylbarbituric acid is a 5,5-disubstituted Barbituric acid (B118650). All of the Barbituric acid derivatives which have been reported to have pronounced hypnotic activity are disubstituted in the 5-position.