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

• ChemBase编号: 220064
• 分子式: C16H16N2O5
• 平均质量: 316.30864
• 单一同位素质量: 316.10592162
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H16N2O5/c1-9-11-3-2-10(19)6-13(11)23-16(22)12(9)7-15(21)18-5-4-17-14(20)8-18/h2-3,6,19H,4-5,7-8H2,1H3,(H,17,20)
• InChIKey: DKQSJHCPWOGQBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275974
• PubChem CID: 17571919

理论计算性质

• Acid pKa: 7.7667966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33966076
• LogD (pH = 7.4): -0.49141058
• Log P: -0.33733237
• 摩尔折射率: 80.8851 cm^3
• 极化性: 30.964151 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