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

• ChemBase编号: 563336
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(onc1c1nnc(cc1)C)c1c(cccc1C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1c(C)cccc1C
• InChI: InChI=1S/C15H14N4O/c1-9-5-4-6-10(2)13(9)15-16-14(19-20-15)12-8-7-11(3)17-18-12/h4-8H,1-3H3
• InChIKey: WERYVSRWIKBNLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4183695
• LogD (pH = 7.4): 3.4183867
• Log P: 3.418387
• 摩尔折射率: 99.1951 cm^3
• 极化性: 29.523155 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.12
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2