ethyl 5-({2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 504948
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1oc(C(=O)OCC)cc1)CC(C)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C19H29N3O5/c1-5-26-18(25)15-7-6-13(27-15)11-21-16(23)10-14-17(24)20-8-9-22(14)12-19(2,3)4/h6-7,14H,5,8-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: AGHRMXYCJJBTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}amino)methyl]-2-furoate

理论计算性质

JChem

• 摩尔折射率: 99.868 cm^3
• 极化性: 38.840134 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.397765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7311376
• LogD (pH = 7.4): 0.74225885
• Log P: 0.9443569

Provided by Chembridge

• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -1.87