5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 230992
• 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(C(C)(C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)C1(C)NC(=O)NC1=O)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-13(2,3)9-5-7-10(8-6-9)14(4)11(17)15-12(18)16-14/h5-8H,1-4H3,(H2,15,16,17,18)
• InChIKey: JKYLQCKSQSXCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(4-tert-Butyl-phenyl)-5-methyl-imidazolidine-2,4-dione

登记号

• MDL号: MFCD03953985
• PubChem SID: 164286902
• PubChem CID: 3718519

理论计算性质

• Acid pKa: 9.836558
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4640114
• LogD (pH = 7.4): 2.4624627
• Log P: 2.464031
• 摩尔折射率: 68.7832 cm^3
• 极化性: 26.66542 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): 2.872

产品相关信息

• 纯度: 95%