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

• ChemBase编号: 841854
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: n1c(noc1CN(C(=O)Cc1c(c(F)ccc1)F)C)c1cnccc1
• Canonical SMILES: CN(C(=O)Cc1cccc(c1F)F)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14F2N4O2/c1-23(15(24)8-11-4-2-6-13(18)16(11)19)10-14-21-17(22-25-14)12-5-3-7-20-9-12/h2-7,9H,8,10H2,1H3
• InChIKey: OERRCJGFZAIUOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4209354
• LogD (pH = 7.4): 2.426638
• Log P: 2.4267113
• 摩尔折射率: 97.2239 cm^3
• 极化性: 32.41951 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5