N-(4-methoxy-2-methylphenyl)-6-oxopiperazine-2-carboxamide

• ChemBase编号: 454683
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C(=O)(C1NC(=O)CNC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C13H17N3O3/c1-8-5-9(19-2)3-4-10(8)16-13(18)11-6-14-7-12(17)15-11/h3-5,11,14H,6-7H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: LLOMAQDXYPGWCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.888087
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.88671803
• LogD (pH = 7.4): -0.02614434
• Log P: 0.010304962
• 摩尔折射率: 71.1395 cm^3
• 极化性: 27.050705 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.03
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3