2-[5-(2-chloro-6-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 745606
• 分子式: C14H9ClFN3O2
• 平均质量: 305.6915632
• 单一同位素质量: 305.03673244
• SMILES: n1c(noc1COc1c(Cl)cccc1F)c1ncccc1
• Canonical SMILES: Fc1cccc(c1OCc1onc(n1)c1ccccn1)Cl
• InChI: InChI=1S/C14H9ClFN3O2/c15-9-4-3-5-10(16)13(9)20-8-12-18-14(19-21-12)11-6-1-2-7-17-11/h1-7H,8H2
• InChIKey: YYBHFYHATUQNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chloro-6-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(2-chloro-6-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-{5-[(2-chloro-6-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7096236
• LogD (pH = 7.4): 3.7096236
• Log P: 3.7096236
• 摩尔折射率: 84.9803 cm^3
• 极化性: 28.585274 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.57
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4