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

• ChemBase编号: 503059
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(noc1c1cc(c(cc1)OC)C)c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H14N4O2/c1-9-8-11(5-7-13(9)20-3)15-16-14(19-21-15)12-6-4-10(2)17-18-12/h4-8H,1-3H3
• InChIKey: KCCYWTMFOMAWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(4-methoxy-3-methylphenyl)-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): 2.7224784
• LogD (pH = 7.4): 2.7224956
• Log P: 2.7224958
• 摩尔折射率: 100.6171 cm^3
• 极化性: 30.273087 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.98
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3