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

• ChemBase编号: 490834
• 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)CCC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5O4/c1-7(2)12-15-9(17-22-12)6-18(3)10(19)5-4-8-11(20)16-13(21)14-8/h7-8H,4-6H2,1-3H3,(H2,14,16,20,21)
• InChIKey: KOECBMFJPKRNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.623078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.035110515
• LogD (pH = 7.4): -0.037646316
• Log P: -0.03507804
• 摩尔折射率: 76.3275 cm^3
• 极化性: 28.721426 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: -1.53
• LOG S: -1.46
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6