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

• ChemBase编号: 204324
• 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(cc2)OC)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C18H22N2O5/c1-3-24-18(22)20-8-6-19(7-9-20)12-13-10-17(21)25-16-11-14(23-2)4-5-15(13)16/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: VYCUWJWGEABIHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260234
• PubChem CID: 1768425

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9311332
• LogD (pH = 7.4): 1.3925517
• Log P: 1.4031713
• 摩尔折射率: 92.4888 cm^3
• 极化性: 35.681076 Å^3
• 极化表面积: 68.31 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