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

• ChemBase编号: 590549
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(nc(on1)CCc1nc(no1)c1nnc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C18H16N6O3/c1-11-7-8-13(22-21-11)18-20-16(27-24-18)10-9-15-19-17(23-26-15)12-5-3-4-6-14(12)25-2/h3-8H,9-10H2,1-2H3
• InChIKey: VYWCBYBTBXKSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• IUPAC传统名: 3-(5-{2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• 别名: 3-(5-{2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.723338
• LogD (pH = 7.4): 2.7233555
• Log P: 2.7233558
• 摩尔折射率: 119.6905 cm^3
• 极化性: 36.780746 Å^3
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.24
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 6