4-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 219178
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H20N2O5/c1-10-6-13(24-3)17-11(2)12(18(23)25-14(17)7-10)8-16(22)20-5-4-19-15(21)9-20/h6-7H,4-5,8-9H2,1-3H3,(H,19,21)
• InChIKey: XUMJCNJOCJIQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

登记号

• PubChem SID: 164275088
• PubChem CID: 16409095

理论计算性质

• Acid pKa: 13.36986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32198304
• LogD (pH = 7.4): 0.32198265
• Log P: 0.32198307
• 摩尔折射率: 90.4086 cm^3
• 极化性: 34.620747 Å^3
• 极化表面积: 84.94 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