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

• ChemBase编号: 204757
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C17H20N2O5/c1-2-23-17(22)19-7-5-18(6-8-19)11-12-9-16(21)24-15-4-3-13(20)10-14(12)15/h3-4,9-10,20H,2,5-8,11H2,1H3
• InChIKey: MOKPDGXLCVQPHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260667
• PubChem CID: 1770272

理论计算性质

• Acid pKa: 9.358636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88021475
• LogD (pH = 7.4): 1.2450482
• Log P: 1.2572773
• 摩尔折射率: 88.0065 cm^3
• 极化性: 33.77812 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 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