4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 220095
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H18N2O5/c1-9-11-3-4-13(20)10(2)16(11)24-17(23)12(9)7-15(22)19-6-5-18-14(21)8-19/h3-4,20H,5-8H2,1-2H3,(H,18,21)
• InChIKey: JHVDRSKIMIGCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

登记号

• PubChem SID: 164276005
• PubChem CID: 17571947

理论计算性质

• Acid pKa: 8.212775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17525335
• LogD (pH = 7.4): 0.11431563
• Log P: 0.17608902
• 摩尔折射率: 85.9263 cm^3
• 极化性: 32.721447 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2
• 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