3-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 706092
• 分子式: C9H10N4O5
• 平均质量: 254.1995
• 单一同位素质量: 254.06511944
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(on1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C9H10N4O5/c1-9(2)7(15)13(8(16)17-9)3-4-11-6(5(10)14)18-12-4/h3H2,1-2H3,(H2,10,14)
• InChIKey: BXEOXKULLZBIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.141968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42864993
• LogD (pH = 7.4): -0.42870033
• Log P: -0.42864928
• 摩尔折射率: 56.4952 cm^3
• 极化性: 20.985554 Å^3
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.74
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 3