3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 726439
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(noc1C1CC(OCC1)(C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C14H18N4O2/c1-9-4-5-11(17-16-9)12-15-13(20-18-12)10-6-7-19-14(2,3)8-10/h4-5,10H,6-8H2,1-3H3
• InChIKey: SEPUZYBDGLSCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4451029
• LogD (pH = 7.4): 1.4451203
• Log P: 1.4451206
• 摩尔折射率: 86.2595 cm^3
• 极化性: 28.510288 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.81
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2