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

• ChemBase编号: 321091
• 分子式: C14H11ClN4O2
• 平均质量: 302.71574
• 单一同位素质量: 302.05705329
• SMILES: n1c(noc1C(Oc1cc(Cl)ccc1)C)c1nnccc1
• Canonical SMILES: Clc1cccc(c1)OC(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H11ClN4O2/c1-9(20-11-5-2-4-10(15)8-11)14-17-13(19-21-14)12-6-3-7-16-18-12/h2-9H,1H3
• InChIKey: HIVSRIQLTSNVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(3-chlorophenoxy)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): 2.9515274
• LogD (pH = 7.4): 2.951529
• Log P: 2.951529
• 摩尔折射率: 89.1211 cm^3
• 极化性: 29.813059 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: 3.02
• LOG S: -3.99
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4