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

• ChemBase编号: 698365
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: n1c(noc1CC(C)C)CN(C(=O)COc1c(cc(cc1)F)F)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1F)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H21F2N3O3/c1-4-22(9-15-20-16(25-21-15)7-11(2)3)17(23)10-24-14-6-5-12(18)8-13(14)19/h5-6,8,11H,4,7,9-10H2,1-3H3
• InChIKey: RPDIYCLNRREJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.510359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.226085
• LogD (pH = 7.4): 3.226085
• Log P: 3.226085
• 摩尔折射率: 88.3594 cm^3
• 极化性: 32.919224 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: 2.84
• LOG S: -4.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8