4-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazin-2-one

• ChemBase编号: 219342
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2CC(=O)NCC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C26H26N2O6/c1-26(2)9-8-17-19(34-26)13-20(32-15-22(30)28-11-10-27-21(29)14-28)24-18(12-23(31)33-25(17)24)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,27,29)
• InChIKey: JSENUOHWCOKAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperazin-2-one

登记号

• PubChem SID: 164275252
• PubChem CID: 16409249

理论计算性质

• Acid pKa: 13.156828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9244092
• LogD (pH = 7.4): 1.9244084
• Log P: 1.9244092
• 摩尔折射率: 133.53 cm^3
• 极化性: 47.809673 Å^3
• 极化表面积: 94.17 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