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

• ChemBase编号: 219743
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H24N2O6/c1-12-8-18(26)28-20-13-4-5-21(2,3)29-14(13)9-15(19(12)20)27-11-17(25)23-7-6-22-16(24)10-23/h8-9H,4-7,10-11H2,1-3H3,(H,22,24)
• InChIKey: HRYMHVPLZJMQRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275653
• PubChem CID: 16409635

理论计算性质

• Acid pKa: 13.161222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7906052
• LogD (pH = 7.4): 0.79060453
• Log P: 0.7906052
• 摩尔折射率: 104.2593 cm^3
• 极化性: 40.112595 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 3
• 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