2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 602472
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N(CCc1ncon1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C13H19N5O4/c1-3-5-18-12(20)9(15-13(18)21)7-11(19)17(2)6-4-10-14-8-22-16-10/h8-9H,3-7H2,1-2H3,(H,15,21)
• InChIKey: YQYKISLTWSXGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.991209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46351644
• LogD (pH = 7.4): -0.4636254
• Log P: -0.46351504
• 摩尔折射率: 76.7991 cm^3
• 极化性: 28.795189 Å^3

Provided by Chembridge

• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.59