5-(2-methoxy-5-methylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 238957
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: C1(C(=O)NC(=O)N1)(c1c(ccc(c1)C)OC)C
• Canonical SMILES: COc1ccc(cc1C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C12H14N2O3/c1-7-4-5-9(17-3)8(6-7)12(2)10(15)13-11(16)14-12/h4-6H,1-3H3,(H2,13,14,15,16)
• InChIKey: BIAZNOBBVSJKQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09736309
• PubChem SID: 164294867
• PubChem CID: 16789543

理论计算性质

• Acid pKa: 9.813155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2747041
• LogD (pH = 7.4): 1.27307
• Log P: 1.274725
• 摩尔折射率: 61.6217 cm^3
• 极化性: 23.69428 Å^3
• 极化表面积: 67.43 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): 1.464

产品相关信息

• 纯度: 95%