3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 273402
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCOc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C13H17N3O3/c1-13(2)11(17)16(12(18)15-13)7-8-19-10-5-3-9(14)4-6-10/h3-6H,7-8,14H2,1-2H3,(H,15,18)
• InChIKey: ICOCWNJYSRJWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione

登记号

• MDL号: MFCD12754633
• PubChem SID: 164329312
• PubChem CID: 43365750

理论计算性质

• Acid pKa: 11.5196495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4965808
• LogD (pH = 7.4): 0.5887628
• Log P: 0.5901094
• 摩尔折射率: 70.4026 cm^3
• 极化性: 26.764387 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 147 - 149°C
• 疏水性(logP): 0.978

产品相关信息

• 纯度: 95%