7,8-dimethoxy-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 218712
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C25H28N2O6/c1-16-17-9-10-21(31-3)24(32-4)23(17)33-25(29)18(16)15-22(28)27-13-11-26(12-14-27)19-7-5-6-8-20(19)30-2/h5-10H,11-15H2,1-4H3
• InChIKey: CUAKDNKOMROQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7,8-dimethoxy-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

登记号

• PubChem SID: 164274622
• PubChem CID: 16408663

理论计算性质

• Acid pKa: 14.712247
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5080376
• LogD (pH = 7.4): 2.5082643
• Log P: 2.5082672
• 摩尔折射率: 124.0079 cm^3
• 极化性: 47.38436 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 6
• 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