3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 829306
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: n1(c(=O)oc(c1C)C)Cc1nc(no1)c1occc1
• Canonical SMILES: Cc1oc(=O)n(c1C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C12H11N3O4/c1-7-8(2)18-12(16)15(7)6-10-13-11(14-19-10)9-4-3-5-17-9/h3-5H,6H2,1-2H3
• InChIKey: VFIRNDUGYONSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9756639
• LogD (pH = 7.4): 1.9756639
• Log P: 1.9756639
• 摩尔折射率: 77.2874 cm^3
• 极化性: 24.685833 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.86
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3