3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 858095
• 分子式: C11H10N6O3
• 平均质量: 274.2355
• 单一同位素质量: 274.08143821
• SMILES: N1(C(=O)NCC1=O)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C11H10N6O3/c1-6-2-3-7(15-14-6)10-13-8(20-16-10)5-17-9(18)4-12-11(17)19/h2-3H,4-5H2,1H3,(H,12,19)
• InChIKey: IVBJPGYFZABYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.189709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7665791
• LogD (pH = 7.4): -0.766631
• Log P: -0.7665609
• 摩尔折射率: 77.8355 cm^3
• 极化性: 24.944387 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: -0.67
• LOG S: -1.94
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 3