4-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 219861
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H20N2O6/c1-10-11-6-14(24-2)15(25-3)8-13(11)26-18(23)12(10)7-17(22)20-5-4-19-16(21)9-20/h6,8H,4-5,7,9H2,1-3H3,(H,19,21)
• InChIKey: JTDDNUJESPAMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperazin-2-one

登记号

• PubChem SID: 164275771
• PubChem CID: 17571740

理论计算性质

• Acid pKa: 13.412277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3491096
• LogD (pH = 7.4): -0.34910998
• Log P: -0.3491096
• 摩尔折射率: 91.8306 cm^3
• 极化性: 35.410675 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4
• 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