5-(2,5-dimethylfuran-3-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 267314
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: c1(C2(C(=O)NC(=O)N2)C)c(oc(c1)C)C
• Canonical SMILES: CC1(NC(=O)NC1=O)c1cc(oc1C)C
• InChI: InChI=1S/C10H12N2O3/c1-5-4-7(6(2)15-5)10(3)8(13)11-9(14)12-10/h4H,1-3H3,(H2,11,12,13,14)
• InChIKey: JOJIYGFFXUPPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(2,5-dimethylfuran-3-yl)-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD11190910
• PubChem SID: 164323224
• PubChem CID: 43121457

理论计算性质

• Acid pKa: 9.762526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.45831951
• LogD (pH = 7.4): 0.45648378
• Log P: 0.458343
• 摩尔折射率: 52.9301 cm^3
• 极化性: 19.86578 Å^3
• 极化表面积: 71.34 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

• 熔点: 144 - 146°C
• 疏水性(logP): 1.17

产品相关信息

• 纯度: 95%