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

• ChemBase编号: 522790
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: n1c(onc1CNC(=O)c1noc(c1)C(C)C)c1occc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H14N4O4/c1-8(2)11-6-9(17-21-11)13(19)15-7-12-16-14(22-18-12)10-4-3-5-20-10/h3-6,8H,7H2,1-2H3,(H,15,19)
• InChIKey: CGCGVUCHEDXGST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.018637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.991013
• LogD (pH = 7.4): 1.9910036
• Log P: 1.9910132
• 摩尔折射率: 87.4803 cm^3
• 极化性: 28.448973 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: 1.65
• LOG S: -2.81
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5