ethyl 4-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 206345
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C18H20N2O6/c1-2-23-18(22)20-5-3-19(4-6-20)10-12-7-17(21)26-14-9-16-15(8-13(12)14)24-11-25-16/h7-9H,2-6,10-11H2,1H3
• InChIKey: MKTFVFPSXKGUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164262255
• PubChem CID: 1807502

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88728154
• LogD (pH = 7.4): 1.178746
• Log P: 1.1840761
• 摩尔折射率: 91.7925 cm^3
• 极化性: 35.675438 Å^3
• 极化表面积: 77.54 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