5-[(2,6-dioxopiperidin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 743923
• 分子式: C10H12N4O4
• 平均质量: 252.22668
• 单一同位素质量: 252.08585488
• SMILES: c1(nc(on1)CN1C(=O)CCCC1=O)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C(=O)CCCC1=O
• InChI: InChI=1S/C10H12N4O4/c1-11-10(17)9-12-6(18-13-9)5-14-7(15)3-2-4-8(14)16/h2-5H2,1H3,(H,11,17)
• InChIKey: CBIKPVKRQCKOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-dioxopiperidin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(2,6-dioxopiperidin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(2,6-dioxopiperidin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6348505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90250903
• LogD (pH = 7.4): -0.9025113
• Log P: -0.902509
• 摩尔折射率: 59.9708 cm^3
• 极化性: 22.005375 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.91
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3