N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide

• ChemBase编号: 747989
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: C(=O)(C1NC(=O)CNC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C13H17N3O4/c1-19-8-3-4-9(11(5-8)20-2)16-13(18)10-6-14-7-12(17)15-10/h3-5,10,14H,6-7H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: PWBGDYXUZMOERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.604275
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5578136
• LogD (pH = 7.4): -0.6974036
• Log P: -0.6607877
• 摩尔折射率: 72.5615 cm^3
• 极化性: 27.837793 Å^3
• 极化表面积: 88.69 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: 5
• 质子供体: 3
• Log P: -1.15
• LOG S: -1.56
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4