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

• ChemBase编号: 554652
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: n1c(c2c(OC)cccc2C)onc1c1nnccc1
• Canonical SMILES: COc1cccc(c1c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H12N4O2/c1-9-5-3-7-11(19-2)12(9)14-16-13(18-20-14)10-6-4-8-15-17-10/h3-8H,1-2H3
• InChIKey: LVQXXIRZEHBQOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5217662
• LogD (pH = 7.4): 2.5217679
• Log P: 2.5217679
• 摩尔折射率: 96.0256 cm^3
• 极化性: 28.517578 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: 2.29
• LOG S: -3.11
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3