ethyl 4-{[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 207028
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C(C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-4-25-20(24)22-9-7-21(8-10-22)13-16-12-19(23)26-18-6-5-15(14(2)3)11-17(16)18/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: SWQSKJTWFIMCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-isopropyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164262938
• PubChem CID: 1777821

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2645574
• LogD (pH = 7.4): 2.792502
• Log P: 2.8058517
• 摩尔折射率: 100.2164 cm^3
• 极化性: 38.580063 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds