3-{5-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 507163
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(nc(on1)CCc1c(OC)cccc1)c1nnc(cc1)C
• Canonical SMILES: COc1ccccc1CCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H16N4O2/c1-11-7-9-13(19-18-11)16-17-15(22-20-16)10-8-12-5-3-4-6-14(12)21-2/h3-7,9H,8,10H2,1-2H3
• InChIKey: HWLWJRJWQORMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-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): 2.605688
• LogD (pH = 7.4): 2.6057055
• Log P: 2.6057057
• 摩尔折射率: 94.2379 cm^3
• 极化性: 31.357292 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.75
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5