ethyl 4-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 204395
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C18H22N2O5/c1-3-24-18(23)20-6-4-19(5-7-20)11-13-9-17(22)25-16-8-12(2)15(21)10-14(13)16/h8-10,21H,3-7,11H2,1-2H3
• InChIKey: VZAKAABPZFSIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164260305
• PubChem CID: 1768604

理论计算性质

• Acid pKa: 9.711157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3682569
• LogD (pH = 7.4): 1.7603223
• Log P: 1.7706987
• 摩尔折射率: 93.0477 cm^3
• 极化性: 35.537468 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