5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 231235
• 分子式: C12H14N2O4
• 平均质量: 250.25056
• 单一同位素质量: 250.09535694
• SMILES: N1C(=O)C(NC1=O)(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C12H14N2O4/c1-12(10(15)13-11(16)14-12)7-4-5-8(17-2)9(6-7)18-3/h4-6H,1-3H3,(H2,13,14,15,16)
• InChIKey: JXEXQYITISXIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(3,4-Dimethoxy-phenyl)-5-methyl-imidazolidine-2,4-dione

登记号

• MDL号: MFCD03964701
• PubChem SID: 164287145
• PubChem CID: 3559619

理论计算性质

• Acid pKa: 9.788369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6036102
• LogD (pH = 7.4): 0.60188025
• Log P: 0.6036323
• 摩尔折射率: 63.0437 cm^3
• 极化性: 24.486696 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 0.704

产品相关信息

• 纯度: 95%