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

• ChemBase编号: 849273
• 分子式: C14H11ClN4O
• 平均质量: 286.71634
• 单一同位素质量: 286.06213867
• SMILES: n1c(noc1C(c1ccc(cc1)Cl)C)c1nnccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H11ClN4O/c1-9(10-4-6-11(15)7-5-10)14-17-13(19-20-14)12-3-2-8-16-18-12/h2-9H,1H3
• InChIKey: JWDVFAJEYJDXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2816708
• LogD (pH = 7.4): 3.2816725
• Log P: 3.2816725
• 摩尔折射率: 87.9615 cm^3
• 极化性: 29.023455 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.81
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3