5-ethyl-5-(4-methylphenyl)imidazolidine-2,4-dione

• ChemBase编号: 246898
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)C)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H14N2O2/c1-3-12(10(15)13-11(16)14-12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,13,14,15,16)
• InChIKey: WKOXCNOYLNBVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(4-methylphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(4-methylphenyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-(4-methylphenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD06655363
• PubChem SID: 164302808
• PubChem CID: 4961983

理论计算性质

• Acid pKa: 9.829265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9548985
• LogD (pH = 7.4): 1.9533237
• Log P: 1.9549186
• 摩尔折射率: 59.6825 cm^3
• 极化性: 22.991297 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.074

产品相关信息

• 纯度: 95%