5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 240390
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: N1C(=O)C(NC1=O)(c1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H14N2O2/c1-13(11(16)14-12(17)15-13)10-6-5-8-3-2-4-9(8)7-10/h5-7H,2-4H2,1H3,(H2,14,15,16,17)
• InChIKey: ROSLVZUWIGWQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD06359995
• PubChem SID: 164296300
• PubChem CID: 4868399

理论计算性质

• Acid pKa: 9.831252
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9266404
• LogD (pH = 7.4): 1.9250728
• Log P: 1.9266604
• 摩尔折射率: 62.9985 cm^3
• 极化性: 24.028885 Å^3
• 极化表面积: 58.2 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: 188 - 190°C
• 疏水性(logP): 2.059

产品相关信息

• 纯度: 95%