1-(furan-2-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase编号: 857058
• 分子式: C18H15N3O4
• 平均质量: 337.3294
• 单一同位素质量: 337.10625598
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)C(=O)c1ccco1
• InChI: InChI=1S/C18H15N3O4/c22-15(14-9-5-11-24-14)18(23)21-10-4-8-13(21)17-19-16(20-25-17)12-6-2-1-3-7-12/h1-3,5-7,9,11,13H,4,8,10H2
• InChIKey: NSFTVCDBHFRDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6669376
• LogD (pH = 7.4): 2.6669376
• Log P: 2.6669376
• 摩尔折射率: 99.5153 cm^3
• 极化性: 33.80155 Å^3
• 极化表面积: 89.44 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.71
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 4