ethyl 5-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 515195
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C(C(=O)N(CC1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C13H20N4O4/c1-4-21-12(19)10-9(14-13(20)15-10)7-17-6-5-16(3)11(18)8(17)2/h8H,4-7H2,1-3H3,(H2,14,15,20)
• InChIKey: CZLKKATVIKCLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.846143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66285884
• LogD (pH = 7.4): -0.639285
• Log P: -0.62467194
• 摩尔折射率: 76.4823 cm^3
• 极化性: 28.93109 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.77
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5