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

• ChemBase编号: 529018
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: N1(C(=O)NC(C1=O)Cc1nc(no1)c1nnc(cc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)Cc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H16N6O3/c1-3-6-20-13(21)10(15-14(20)22)7-11-16-12(19-23-11)9-5-4-8(2)17-18-9/h4-5,10H,3,6-7H2,1-2H3,(H,15,22)
• InChIKey: DLAOTOJMEWPZOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.877053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44190505
• LogD (pH = 7.4): 0.44178054
• Log P: 0.44192427
• 摩尔折射率: 91.5528 cm^3
• 极化性: 30.408867 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.89
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5