ethyl 4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 217732
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H30N2O6/c1-5-30-23(29)26-10-8-25(9-11-26)21(27)13-18-15(2)17-12-16-6-7-24(3,4)32-19(16)14-20(17)31-22(18)28/h12,14H,5-11,13H2,1-4H3
• InChIKey: YQYSKWHGNUAHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164273642
• PubChem CID: 16407728

理论计算性质

• Acid pKa: 14.729429
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3170917
• LogD (pH = 7.4): 2.3170917
• Log P: 2.3170917
• 摩尔折射率: 118.194 cm^3
• 极化性: 45.622025 Å^3
• 极化表面积: 85.38 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