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

• ChemBase编号: 427339
• 分子式: C18H14N4O4
• 平均质量: 350.32816
• 单一同位素质量: 350.10150495
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H14N4O4/c1-11-15(16(22-25-11)12-6-3-2-4-7-12)17(23)19-10-14-20-18(26-21-14)13-8-5-9-24-13/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: GDSPRSMBTQFAEX-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-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7738569
• LogD (pH = 7.4): 2.7738576
• Log P: 2.7738578
• 摩尔折射率: 103.6209 cm^3
• 极化性: 35.599327 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: 1.38
• LOG S: -2.93
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5