5-{2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 462027
• 分子式: C14H13FN4O3
• 平均质量: 304.2764232
• 单一同位素质量: 304.09716852
• SMILES: N1C(=O)NC(C1=O)CCc1nc(no1)c1cc(c(cc1)C)F
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1onc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H13FN4O3/c1-7-2-3-8(6-9(7)15)12-17-11(22-19-12)5-4-10-13(20)18-14(21)16-10/h2-3,6,10H,4-5H2,1H3,(H2,16,18,20,21)
• InChIKey: SULGEBAZEZGVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.902812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0659502
• LogD (pH = 7.4): 2.0646167
• Log P: 2.0659673
• 摩尔折射率: 85.4702 cm^3
• 极化性: 28.18782 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.97
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4