N-methyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 835154
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)C1NC(=O)CNC1)C
• Canonical SMILES: O=C1CNCC(N1)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H17N5O3/c1-20(15(22)11-7-16-8-13(21)17-11)9-12-18-14(23-19-12)10-5-3-2-4-6-10/h2-6,11,16H,7-9H2,1H3,(H,17,21)
• InChIKey: GNLRIDQVABHDND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8857584
• LogD (pH = 7.4): -0.024793018
• Log P: 0.011867047
• 摩尔折射率: 92.8144 cm^3
• 极化性: 31.864037 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.05
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4