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

• ChemBase编号: 726651
• 分子式: C10H8F4N4O2
• 平均质量: 292.1897328
• 单一同位素质量: 292.0583384
• SMILES: c1(nc(on1)COCC(C(F)F)(F)F)c1nnccc1
• Canonical SMILES: FC(C(COCc1onc(n1)c1cccnn1)(F)F)F
• InChI: InChI=1S/C10H8F4N4O2/c11-9(12)10(13,14)5-19-4-7-16-8(18-20-7)6-2-1-3-15-17-6/h1-3,9H,4-5H2
• InChIKey: VZIMGRYUHIWXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(2,2,3,3-tetrafluoropropoxy)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): 1.2113262
• LogD (pH = 7.4): 1.2113279
• Log P: 1.211328
• 摩尔折射率: 69.5421 cm^3
• 极化性: 21.529425 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: 1.55
• LOG S: -2.65
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6