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

• ChemBase编号: 205925
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(CC)cc2
• InChI: InChI=1S/C19H24N2O4/c1-3-14-5-6-17-16(11-14)15(12-18(22)25-17)13-20-7-9-21(10-8-20)19(23)24-4-2/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: NASTVVSEXKPCNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261835
• PubChem CID: 1775372

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9717027
• LogD (pH = 7.4): 2.505233
• Log P: 2.5188327
• 摩尔折射率: 95.6678 cm^3
• 极化性: 36.742496 Å^3
• 极化表面积: 59.08 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