3-{5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 396113
• 分子式: C15H11F3N4O2
• 平均质量: 336.2686496
• 单一同位素质量: 336.08341027
• SMILES: c1(nc(on1)COC(C(F)(F)F)c1ccccc1)c1nnccc1
• Canonical SMILES: FC(C(c1ccccc1)OCc1onc(n1)c1cccnn1)(F)F
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)13(10-5-2-1-3-6-10)23-9-12-20-14(22-24-12)11-7-4-8-19-21-11/h1-8,13H,9H2
• InChIKey: XMEAZBOMWDJOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-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): 2.8788958
• LogD (pH = 7.4): 2.8788977
• Log P: 2.8788977
• 摩尔折射率: 90.0466 cm^3
• 极化性: 29.129366 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.77
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6