2-(2-oxopyrrolidin-1-yl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

• ChemBase编号: 507146
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(onc1CCC)C(NC(=O)C(N1C(=O)CCC1)C)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)C(N1CCCC1=O)C)C
• InChI: InChI=1S/C14H22N4O3/c1-4-6-11-16-14(21-17-11)9(2)15-13(20)10(3)18-8-5-7-12(18)19/h9-10H,4-8H2,1-3H3,(H,15,20)
• InChIKey: GXIOVAWQCQCTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
• 别名: 2-(2-oxo-1-pyrrolidinyl)-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.100318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98418456
• LogD (pH = 7.4): 0.98417675
• Log P: 0.9841847
• 摩尔折射率: 77.3539 cm^3
• 极化性: 29.234283 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: 0.26
• LOG S: -2.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4