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

• ChemBase编号: 423761
• 分子式: C13H14ClN3O3
• 平均质量: 295.72156
• 单一同位素质量: 295.072369
• SMILES: n1c(onc1CCOc1ccc(Cl)cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1onc(n1)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O3/c1-9(18)15-8-13-16-12(17-20-13)6-7-19-11-4-2-10(14)3-5-11/h2-5H,6-8H2,1H3,(H,15,18)
• InChIKey: HMTQLFBHFBKXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.724601
• LogD (pH = 7.4): 1.7245939
• Log P: 1.7246011
• 摩尔折射率: 74.009 cm^3
• 极化性: 28.017023 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.16
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6