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

• ChemBase编号: 482513
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(nc(on1)COCCCC)c1nnc(cc1)C
• Canonical SMILES: CCCCOCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H16N4O2/c1-3-4-7-17-8-11-13-12(16-18-11)10-6-5-9(2)14-15-10/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: GCLVPNJNECBFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(butoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(butoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(butoxymethyl)-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): 1.6090786
• LogD (pH = 7.4): 1.6090957
• Log P: 1.6090959
• 摩尔折射率: 78.7788 cm^3
• 极化性: 25.635265 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.83
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6