ethyl 5-(2-benzyl-3-oxopiperazine-1-carbonyl)-1H-imidazole-4-carboxylate

• ChemBase编号: 594781
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C18H20N4O4/c1-2-26-18(25)15-14(20-11-21-15)17(24)22-9-8-19-16(23)13(22)10-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: LMBLJCAKKDFVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-benzyl-3-oxopiperazine-1-carbonyl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-(2-benzyl-3-oxopiperazine-1-carbonyl)-1H-imidazole-4-carboxylate
• 别名: ethyl 5-[(2-benzyl-3-oxopiperazin-1-yl)carbonyl]-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.36952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5175497
• LogD (pH = 7.4): -0.18134141
• Log P: 0.567187
• 摩尔折射率: 94.1114 cm^3
• 极化性: 35.607964 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.48
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6