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

• ChemBase编号: 751109
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C14H14N4O4/c1-3-11-16-8(2)12(21-11)13(19)15-7-10-17-14(22-18-10)9-5-4-6-20-9/h4-6H,3,7H2,1-2H3,(H,15,19)
• InChIKey: IBYSCDVIGDUJMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.043527
• LogD (pH = 7.4): 1.0435274
• Log P: 1.0435277
• 摩尔折射率: 86.511 cm^3
• 极化性: 28.37464 Å^3
• 极化表面积: 107.19 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.81
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5