5-methyl-5-(3,4,5-trimethoxyphenyl)imidazolidine-2,4-dione

• ChemBase编号: 251342
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: N1C(=O)C(NC1=O)(c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C13H16N2O5/c1-13(11(16)14-12(17)15-13)7-5-8(18-2)10(20-4)9(6-7)19-3/h5-6H,1-4H3,(H2,14,15,16,17)
• InChIKey: APKQJCVBKQBNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(3,4,5-trimethoxyphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(3,4,5-trimethoxyphenyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(3,4,5-trimethoxyphenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD00022399
• PubChem SID: 164307252
• PubChem CID: 253119

理论计算性质

• Acid pKa: 9.769302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44593793
• LogD (pH = 7.4): 0.44413054
• Log P: 0.44596103
• 摩尔折射率: 69.5069 cm^3
• 极化性: 27.03999 Å^3
• 极化表面积: 85.89 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

• 熔点: 250 - 252°C
• 疏水性(logP): 0.346

产品相关信息

• 纯度: 95%