N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 686782
• 分子式: C15H14ClN5O4
• 平均质量: 363.75576
• 单一同位素质量: 363.07343163
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(no1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClN5O4/c16-10-3-1-9(2-4-10)14-19-12(25-20-14)5-6-17-11(22)8-21-13(23)7-18-15(21)24/h1-4H,5-8H2,(H,17,22)(H,18,24)
• InChIKey: ZCXMJVUHCNBDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.488312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7378065
• LogD (pH = 7.4): 0.7377718
• Log P: 0.7378069
• 摩尔折射率: 98.2173 cm^3
• 极化性: 33.560753 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.47
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6