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

• ChemBase编号: 734498
• 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)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C12H17N5O4/c1-6(2)10-15-16-11(21-10)7(3)14-8(18)5-17-9(19)4-13-12(17)20/h6-7H,4-5H2,1-3H3,(H,13,20)(H,14,18)
• InChIKey: NKCBXBSPPCUMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.073129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6173984
• LogD (pH = 7.4): -1.6174868
• Log P: -1.6173973
• 摩尔折射率: 71.7475 cm^3
• 极化性: 26.906391 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.65
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5