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

• ChemBase编号: 648972
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(nc(on1)CN1CC(c2c(C(=O)O)cccc2)CC1)c1occc1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N3O4/c22-18(23)14-5-2-1-4-13(14)12-7-8-21(10-12)11-16-19-17(20-25-16)15-6-3-9-24-15/h1-6,9,12H,7-8,10-11H2,(H,22,23)
• InChIKey: SIQXMNFTEDJADH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6675522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10787306
• LogD (pH = 7.4): -0.18515278
• Log P: -0.10694689
• 摩尔折射率: 101.7096 cm^3
• 极化性: 34.478176 Å^3
• 极化表面积: 92.6 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: 2.83
• LOG S: -4.09
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5