3-(5-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 400007
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(nc(on1)CCCc1nc(no1)c1cc(OC)ccc1)c1nnccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H16N6O3/c1-25-13-6-2-5-12(11-13)17-20-15(26-23-17)8-3-9-16-21-18(24-27-16)14-7-4-10-19-22-14/h2,4-7,10-11H,3,8-9H2,1H3
• InChIKey: UWRFLZNNMDMRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9428651
• LogD (pH = 7.4): 2.942867
• Log P: 2.942867
• 摩尔折射率: 119.7 cm^3
• 极化性: 36.852673 Å^3
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 7