5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 326575
• 分子式: C15H14ClN5O4
• 平均质量: 363.75576
• 单一同位素质量: 363.07343163
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C15H14ClN5O4/c1-2-14-19-13(21-25-14)7-18-15(22)12-4-11(24-20-12)8-23-10-3-9(16)5-17-6-10/h3-6H,2,7-8H2,1H3,(H,18,22)
• InChIKey: ZLIAABFIRRMZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.822153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.445216
• LogD (pH = 7.4): 1.4461906
• Log P: 1.4462183
• 摩尔折射率: 88.5113 cm^3
• 极化性: 32.65998 Å^3
• 极化表面积: 116.17 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: 8
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.31
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7