3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 361111
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H22N4O4/c26-17(22-14-19-23-20(25-29-19)15-5-2-1-3-6-15)8-10-21(11-9-18(27)24-21)13-16-7-4-12-28-16/h1-7,12H,8-11,13-14H2,(H,22,26)(H,24,27)
• InChIKey: ABXWTHKRNSGOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.567492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6591759
• LogD (pH = 7.4): 1.6591734
• Log P: 1.6591761
• 摩尔折射率: 115.9113 cm^3
• 极化性: 40.469334 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.46
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8