ethyl 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193550
• 分子式: C26H30N2O7
• 平均质量: 482.5256
• 单一同位素质量: 482.20530131
• SMILES: c1(c(oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCN(CC3)C)c(O)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H30N2O7/c1-5-34-26(31)25-22(16-6-9-20(32-3)21(14-16)33-4)23(30)17-7-8-19(29)18(24(17)35-25)15-28-12-10-27(2)11-13-28/h6-9,14,29H,5,10-13,15H2,1-4H3
• InChIKey: YZVGBXXHBXAQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249460
• PubChem CID: 5854212

理论计算性质

• Acid pKa: 5.466528
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3697016
• LogD (pH = 7.4): 1.422409
• Log P: 1.5335847
• 摩尔折射率: 132.0633 cm^3
• 极化性: 50.58939 Å^3
• 极化表面积: 97.77 Å^2
• 可自由旋转的化学键: 8
• 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