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

• ChemBase编号: 761215
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1C)CN(C(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1)C(=O)CC)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N3O4/c1-4-15(21)13-6-8-14(9-7-13)23-11-17(22)20(5-2)10-16-18-12(3)24-19-16/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: WCNFACHCSSCVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.350998
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6753854
• LogD (pH = 7.4): 1.6753854
• Log P: 1.6753854
• 摩尔折射率: 89.1798 cm^3
• 极化性: 33.515953 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8