5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 250784
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)OCCC(C)C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C15H20N2O3/c1-10(2)8-9-20-12-6-4-11(5-7-12)15(3)13(18)16-14(19)17-15/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18,19)
• InChIKey: QNZJWTRKDHNKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

登记号

• CAS号: 68524-21-0
• MDL号: MFCD00421421
• PubChem SID: 164306694
• PubChem CID: 2835307

理论计算性质

• Acid pKa: 9.804127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3722003
• LogD (pH = 7.4): 2.370532
• Log P: 2.3722217
• 摩尔折射率: 75.0027 cm^3
• 极化性: 29.273167 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112°C
• 疏水性(logP): 2.951

产品相关信息

• 纯度: 95%