5,5-dimethyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 588350
• 分子式: C12H12N6O3
• 平均质量: 288.26208
• 单一同位素质量: 288.09708827
• SMILES: C1(=O)NC(=O)C(N1Cc1nc(no1)c1nnccc1)(C)C
• Canonical SMILES: O=C1NC(=O)C(N1Cc1onc(n1)c1cccnn1)(C)C
• InChI: InChI=1S/C12H12N6O3/c1-12(2)10(19)15-11(20)18(12)6-8-14-9(17-21-8)7-4-3-5-13-16-7/h3-5H,6H2,1-2H3,(H,15,19,20)
• InChIKey: MUYWCYACERETLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.1456785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17386247
• LogD (pH = 7.4): -0.17462362
• Log P: -0.17385101
• 摩尔折射率: 82.4512 cm^3
• 极化性: 26.835861 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.64
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 3