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

• ChemBase编号: 231241
• 分子式: C11H10F2N2O3
• 平均质量: 256.2055064
• 单一同位素质量: 256.06594863
• SMILES: N1C(=O)C(NC1=O)(c1ccc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)C1(C)NC(=O)NC1=O)F
• InChI: InChI=1S/C11H10F2N2O3/c1-11(8(16)14-10(17)15-11)6-2-4-7(5-3-6)18-9(12)13/h2-5,9H,1H3,(H2,14,15,16,17)
• InChIKey: AVNWWORDKUNNTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01124511
• PubChem SID: 164287151
• PubChem CID: 3755386

理论计算性质

• Acid pKa: 9.170606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6879702
• LogD (pH = 7.4): 1.6808424
• Log P: 1.6880618
• 摩尔折射率: 56.5894 cm^3
• 极化性: 21.590996 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 141 - 143°C
• 疏水性(logP): 1.411

产品相关信息

• 纯度: 95%