ethyl 4-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 223261
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(C(=O)OCC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H28N2O6/c1-5-30-24(29)26-10-8-25(9-11-26)20(27)7-6-17-15(3)19-12-18-14(2)13-31-21(18)16(4)22(19)32-23(17)28/h12-13H,5-11H2,1-4H3
• InChIKey: DAKIPBCLXAOYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164279171
• PubChem CID: 49652095

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.923688
• LogD (pH = 7.4): 2.923689
• Log P: 2.923689
• 摩尔折射率: 118.2877 cm^3
• 极化性: 46.261967 Å^3
• 极化表面积: 89.29 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