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

• ChemBase编号: 219418
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C18H20N2O5/c1-10-12-3-5-14(21)11(2)17(12)25-18(24)13(10)4-6-16(23)20-8-7-19-15(22)9-20/h3,5,21H,4,6-9H2,1-2H3,(H,19,22)
• InChIKey: NITNABJELAFMES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275328
• PubChem CID: 16409321

理论计算性质

• Acid pKa: 8.221922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6198392
• LogD (pH = 7.4): 0.5600844
• Log P: 0.6206577
• 摩尔折射率: 90.5273 cm^3
• 极化性: 34.551796 Å^3
• 极化表面积: 95.94 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