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

• ChemBase编号: 223758
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H28N2O6/c1-30-21-6-4-16(14-22(21)31-2)18-13-17-3-5-20(28)19(23(17)32-24(18)29)15-26-9-7-25(8-10-26)11-12-27/h3-6,13-14,27-28H,7-12,15H2,1-2H3
• InChIKey: ZWNGWUYEAVLYPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279668
• PubChem CID: 16030838

理论计算性质

• Acid pKa: 6.697103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.35536242
• LogD (pH = 7.4): 0.731005
• Log P: 0.6869182
• 摩尔折射率: 121.7931 cm^3
• 极化性: 46.83818 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 7
• 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