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

• ChemBase编号: 505859
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CN1C(=O)CNC1=O)CC
• InChI: InChI=1S/C12H17N5O4/c1-3-8-14-15-9(21-8)6-16(4-2)11(19)7-17-10(18)5-13-12(17)20/h3-7H2,1-2H3,(H,13,20)
• InChIKey: YEHRKUNFXADXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1486645
• LogD (pH = 7.4): -2.1487217
• Log P: -2.1486638
• 摩尔折射率: 72.3244 cm^3
• 极化性: 26.906876 Å^3
• 极化表面积: 108.64 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: 1
• Log P: -1.05
• LOG S: -1.77
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6