1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 767339
• 分子式: C12H11N3O5
• 平均质量: 277.23284
• 单一同位素质量: 277.06987047
• SMILES: n1c(onc1CN1C(=O)CC(C1)C(=O)O)c1occc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H11N3O5/c16-10-4-7(12(17)18)5-15(10)6-9-13-11(20-14-9)8-2-1-3-19-8/h1-3,7H,4-6H2,(H,17,18)
• InChIKey: HZHILAFBVRLCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9948375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3067648
• LogD (pH = 7.4): -2.9791286
• Log P: 0.20821176
• 摩尔折射率: 75.4724 cm^3
• 极化性: 24.857168 Å^3
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.73
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 4