N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 699416
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)C1)CC)C1CCCC1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-20-10-12(9-14(20)21)15(22)17-8-7-13-18-16(23-19-13)11-5-3-4-6-11/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: SMZLIJTYMDPHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.092553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84667265
• LogD (pH = 7.4): 0.8466727
• Log P: 0.8466727
• 摩尔折射率: 85.1887 cm^3
• 极化性: 32.179394 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.9
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6