3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 250092
• 分子式: C14H14ClFN2O2
• 平均质量: 296.7245632
• 单一同位素质量: 296.0727836
• SMILES: C1(=C(C(=O)N(C1=O)c1ccc(cc1)F)N(CC)CC)Cl
• Canonical SMILES: CCN(C1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C14H14ClFN2O2/c1-3-17(4-2)12-11(15)13(19)18(14(12)20)10-7-5-9(16)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: RRVHAZDAZGVOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)pyrrole-2,5-dione
• 别名: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione

登记号

• MDL号: MFCD07339126
• PubChem SID: 164306002
• PubChem CID: 7130651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1507866
• LogD (pH = 7.4): 2.1507914
• Log P: 2.1507914
• 摩尔折射率: 76.2248 cm^3
• 极化性: 28.092266 Å^3
• 极化表面积: 40.62 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: 113 - 114°C
• 疏水性(logP): 4.446

产品相关信息

• 纯度: 95%