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

• ChemBase编号: 564235
• 分子式: C15H17F2N3O3
• 平均质量: 325.3105864
• 单一同位素质量: 325.12379786
• SMILES: n1c(onc1CC)CN(C(=O)COc1c(cc(cc1)F)F)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1F)F)Cc1onc(n1)CC
• InChI: InChI=1S/C15H17F2N3O3/c1-3-13-18-14(23-19-13)8-20(4-2)15(21)9-22-12-6-5-10(16)7-11(12)17/h5-7H,3-4,8-9H2,1-2H3
• InChIKey: LRZCZROQGMBEQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.505707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4979148
• LogD (pH = 7.4): 2.497915
• Log P: 2.497915
• 摩尔折射率: 79.2098 cm^3
• 极化性: 29.28747 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7