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

• ChemBase编号: 662692
• 分子式: C14H10F2N4O2
• 平均质量: 304.2516064
• 单一同位素质量: 304.07718202
• SMILES: n1c(noc1C(Oc1c(cc(cc1)F)F)C)c1nnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OC(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H10F2N4O2/c1-8(21-12-5-4-9(15)7-10(12)16)14-18-13(20-22-14)11-3-2-6-17-19-11/h2-8H,1H3
• InChIKey: KHVFDIDNIMSVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-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): 2.6812806
• LogD (pH = 7.4): 2.6812823
• Log P: 2.6812823
• 摩尔折射率: 84.7491 cm^3
• 极化性: 27.3962 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.43
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4