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

• ChemBase编号: 842333
• 分子式: C13H15N3O5
• 平均质量: 293.2753
• 单一同位素质量: 293.1011706
• SMILES: C(=O)(C(=O)N(Cc1nc(no1)COC)CC)c1occc1
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C(=O)c1ccco1)CC
• InChI: InChI=1S/C13H15N3O5/c1-3-16(7-11-14-10(8-19-2)15-21-11)13(18)12(17)9-5-4-6-20-9/h4-6H,3,7-8H2,1-2H3
• InChIKey: GJXUREMFDHKWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39402702
• LogD (pH = 7.4): 0.39402702
• Log P: 0.39402702
• 摩尔折射率: 72.6443 cm^3
• 极化性: 26.938808 Å^3
• 极化表面积: 98.67 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: 0
• Log P: -1.16
• LOG S: -1.66
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7