3-methyl-6-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 744996
• 分子式: C11H10F4N4O2
• 平均质量: 306.2163128
• 单一同位素质量: 306.07398846
• SMILES: c1(nc(on1)COCC(C(F)F)(F)F)c1nnc(cc1)C
• Canonical SMILES: FC(C(COCc1onc(n1)c1ccc(nn1)C)(F)F)F
• InChI: InChI=1S/C11H10F4N4O2/c1-6-2-3-7(18-17-6)9-16-8(21-19-9)4-20-5-11(14,15)10(12)13/h2-3,10H,4-5H2,1H3
• InChIKey: PCFSWZSKORRZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{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): 1.4120386
• LogD (pH = 7.4): 1.4120556
• Log P: 1.4120559
• 摩尔折射率: 74.1336 cm^3
• 极化性: 23.235292 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: 2.01
• LOG S: -3.15
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6