5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 251191
• 分子式: C13H14F2N2O3
• 平均质量: 284.2586664
• 单一同位素质量: 284.09724876
• SMILES: N1C(=O)NC(C1=O)(CCc1ccc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)CCC1(C)NC(=O)NC1=O)F
• InChI: InChI=1S/C13H14F2N2O3/c1-13(10(18)16-12(19)17-13)7-6-8-2-4-9(5-3-8)20-11(14)15/h2-5,11H,6-7H2,1H3,(H2,16,17,18,19)
• InChIKey: QZXSDUPPEHKKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(difluoromethoxy)phenyl]ethyl}-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD06378278
• PubChem SID: 164307101
• PubChem CID: 4881303

理论计算性质

• Acid pKa: 10.1339245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4212818
• LogD (pH = 7.4): 2.4205
• Log P: 2.4212916
• 摩尔折射率: 65.9454 cm^3
• 极化性: 25.20651 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

• 疏水性(logP): 1.659

产品相关信息

• 纯度: 95%