N-benzyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 720943
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1C(C)C)C1N(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-12(2)15-19-16(23-20-15)14-9-6-10-21(14)17(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: OIIUAQJXLFAWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 71.26 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.601435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1434326
• LogD (pH = 7.4): 3.1434326
• Log P: 3.1434326
• 摩尔折射率: 88.1131 cm^3
• 极化性: 33.152264 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4