ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193676
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c(c(=O)c2c(o1)c(CN1CC(CCC1)C)c(cc2)O)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCCC(C3)C)c(O)ccc2c(=O)c1c1ccc(cc1)OC
• InChI: InChI=1S/C26H29NO6/c1-4-32-26(30)25-22(17-7-9-18(31-3)10-8-17)23(29)19-11-12-21(28)20(24(19)33-25)15-27-13-5-6-16(2)14-27/h7-12,16,28H,4-6,13-15H2,1-3H3
• InChIKey: QQTWWOQRDDRKSV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249586
• PubChem CID: 5803635

理论计算性质

• Acid pKa: 4.9304595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9637306
• LogD (pH = 7.4): 3.0517135
• Log P: 3.0576093
• 摩尔折射率: 126.1636 cm^3
• 极化性: 48.36638 Å^3
• 极化表面积: 85.3 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