ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 219729
• 分子式: C25H32N2O7
• 平均质量: 472.53078
• 单一同位素质量: 472.22095137
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H32N2O7/c1-6-32-24(30)27-11-9-26(10-12-27)20(28)13-17-15(2)21-19(31-5)14-18-16(22(21)33-23(17)29)7-8-25(3,4)34-18/h14H,6-13H2,1-5H3
• InChIKey: UXIDBAAXTHMEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164275639
• PubChem CID: 16409621

理论计算性质

• Acid pKa: 14.636799
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1594205
• LogD (pH = 7.4): 2.1594205
• Log P: 2.1594205
• 摩尔折射率: 124.6572 cm^3
• 极化性: 48.166683 Å^3
• 极化表面积: 94.61 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