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

• ChemBase编号: 865331
• 分子式: C13H19N5O5
• 平均质量: 325.32046
• 单一同位素质量: 325.13861873
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCCOc1nonc1C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H19N5O5/c1-3-5-18-12(20)9(15-13(18)21)7-10(19)14-4-6-22-11-8(2)16-23-17-11/h9H,3-7H2,1-2H3,(H,14,19)(H,15,21)
• InChIKey: IGVKYQNCHMNLTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.736226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0448081
• LogD (pH = 7.4): -1.0450037
• Log P: -1.0448056
• 摩尔折射率: 78.2914 cm^3
• 极化性: 29.477045 Å^3
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.1
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 8