2-methyl-4-{5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 713547
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(noc1c1oc(C#CC(O)(C)C)cc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C16H14N4O3/c1-10-4-6-12(19-18-10)14-17-15(23-20-14)13-7-5-11(22-13)8-9-16(2,3)21/h4-7,21H,1-3H3
• InChIKey: FFWYAFWAGCZPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-furyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5458341
• LogD (pH = 7.4): 1.5458506
• Log P: 1.5458512
• 摩尔折射率: 102.8859 cm^3
• 极化性: 31.627264 Å^3
• 极化表面积: 98.07 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.31
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 4