2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 546796
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CC1NC(=O)NC1=O)C)C
• InChI: InChI=1S/C13H19N5O4/c1-7(2)4-9-15-10(22-17-9)6-18(3)11(19)5-8-12(20)16-13(21)14-8/h7-8H,4-6H2,1-3H3,(H2,14,16,20,21)
• InChIKey: BMYGNUDRNXCGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.605104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11790295
• LogD (pH = 7.4): -0.120545596
• Log P: -0.11786913
• 摩尔折射率: 76.1476 cm^3
• 极化性: 28.72124 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.76
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6