2-(2,3-difluorophenoxymethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 795324
• 分子式: C16H14F2N4O4
• 平均质量: 364.3035664
• 单一同位素质量: 364.09831139
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C16H14F2N4O4/c1-2-13-21-12(22-26-13)6-19-16(23)10-7-25-14(20-10)8-24-11-5-3-4-9(17)15(11)18/h3-5,7H,2,6,8H2,1H3,(H,19,23)
• InChIKey: DITQMGIKEAQTNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.855368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2374306
• LogD (pH = 7.4): 2.2374167
• Log P: 2.2374306
• 摩尔折射率: 85.0131 cm^3
• 极化性: 31.125683 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.42
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7