3-methyl-6-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 409318
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(noc1C(Oc1ccccc1)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(Oc1ccccc1)C
• InChI: InChI=1S/C15H14N4O2/c1-10-8-9-13(18-17-10)14-16-15(21-19-14)11(2)20-12-6-4-3-5-7-12/h3-9,11H,1-2H3
• InChIKey: WWZVYCJMQAPVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(1-phenoxyethyl)-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): 2.5880516
• LogD (pH = 7.4): 2.5880685
• Log P: 2.5880687
• 摩尔折射率: 88.9078 cm^3
• 极化性: 29.67117 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.53
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4