5-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 276140
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)8-10-4-6-11(7-5-10)14(3)12(17)15-13(18)16-14/h4-7,9H,8H2,1-3H3,(H2,15,16,17,18)
• InChIKey: NUIRIHYFBOQYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione

登记号

• MDL号: MFCD09728148
• PubChem SID: 164332050
• PubChem CID: 16781450

理论计算性质

• Acid pKa: 9.836935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.608533
• LogD (pH = 7.4): 2.6069856
• Log P: 2.6085527
• 摩尔折射率: 68.9091 cm^3
• 极化性: 26.666733 Å^3
• 极化表面积: 58.2 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: 178 - 180°C
• 疏水性(logP): 3.002

产品相关信息

• 纯度: 95%