ethyl 4-[(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 204234
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c12c(c(cc(=O)o2)CN2CCN(C(=O)OCC)CC2)ccc(c1O)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C17H20N2O6/c1-2-24-17(23)19-7-5-18(6-8-19)10-11-9-14(21)25-16-12(11)3-4-13(20)15(16)22/h3-4,9,20,22H,2,5-8,10H2,1H3
• InChIKey: WMVRWIQWDMOQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(7,8-dihydroxy-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164260144
• PubChem CID: 5574759

理论计算性质

• Acid pKa: 7.956941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2686068
• LogD (pH = 7.4): 1.4911095
• Log P: 1.603712
• 摩尔折射率: 89.9874 cm^3
• 极化性: 34.42743 Å^3
• 极化表面积: 99.54 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