2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 855351
• 分子式: C13H13F2N3O3
• 平均质量: 297.2574264
• 单一同位素质量: 297.09249773
• SMILES: n1c(noc1CCOC)CNC(=O)c1c(cc(cc1)F)F
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C13H13F2N3O3/c1-20-5-4-12-17-11(18-21-12)7-16-13(19)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,16,19)
• InChIKey: SGWKQNCMAIKSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 2,4-difluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.703151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4662746
• LogD (pH = 7.4): 1.4662727
• Log P: 1.4662746
• 摩尔折射率: 70.7988 cm^3
• 极化性: 25.487984 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.37
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5