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

• ChemBase编号: 204824
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O4/c1-3-23-18(22)20-8-6-19(7-9-20)12-14-11-17(21)24-16-5-4-13(2)10-15(14)16/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: WPGAHWLDIYUHOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260734
• PubChem CID: 1770516

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5212245
• LogD (pH = 7.4): 2.060408
• Log P: 2.074264
• 摩尔折射率: 91.0668 cm^3
• 极化性: 34.90572 Å^3
• 极化表面积: 59.08 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