N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 824313
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc(cc1)N1CCCC1=O)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)11-16-21-19(26-22-16)13(3)20-18(25)14-6-8-15(9-7-14)23-10-4-5-17(23)24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,25)
• InChIKey: VASANJFKRXVMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.479491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4646015
• LogD (pH = 7.4): 2.4646015
• Log P: 2.4646015
• 摩尔折射率: 98.3578 cm^3
• 极化性: 36.70382 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: 1.79
• LOG S: -3.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6