3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 212250
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H30N2O6/c1-16-18-5-6-21(29)20(15-27-10-8-26(9-11-27)12-13-28)24(18)33-25(30)23(16)19-14-17(31-2)4-7-22(19)32-3/h4-7,14,28-29H,8-13,15H2,1-3H3
• InChIKey: KGIMKFXANMYPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methylchromen-2-one

登记号

• PubChem SID: 164268160
• PubChem CID: 6235711

理论计算性质

• Acid pKa: 6.6646156
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.028348854
• LogD (pH = 7.4): 1.0312806
• Log P: 0.96519667
• 摩尔折射率: 126.0751 cm^3
• 极化性: 48.675632 Å^3
• 极化表面积: 91.7 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