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

• ChemBase编号: 510077
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1c(noc1CCC)CN(C(=O)COc1cc(Cl)ccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)COc1cccc(c1)Cl)CC
• InChI: InChI=1S/C16H20ClN3O3/c1-3-6-15-18-14(19-23-15)10-20(4-2)16(21)11-22-13-8-5-7-12(17)9-13/h5,7-9H,3-4,6,10-11H2,1-2H3
• InChIKey: YQMXSLTXOCWWTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.515152
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1884007
• LogD (pH = 7.4): 3.1884007
• Log P: 3.1884007
• 摩尔折射率: 88.1828 cm^3
• 极化性: 33.506676 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.24
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8