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

• ChemBase编号: 193637
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c(oc2c(c1=O)ccc(c2CN1CC(CCC1)C)O)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCCC(C3)C)c(O)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C26H29NO6/c1-4-32-26(30)25-22(17-9-5-6-10-21(17)31-3)23(29)18-11-12-20(28)19(24(18)33-25)15-27-13-7-8-16(2)14-27/h5-6,9-12,16,28H,4,7-8,13-15H2,1-3H3
• InChIKey: NLCQKVNXTOXWTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249547
• PubChem CID: 5737504

理论计算性质

• Acid pKa: 4.925128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9651535
• LogD (pH = 7.4): 3.0520167
• Log P: 3.057952
• 摩尔折射率: 126.1636 cm^3
• 极化性: 48.368694 Å^3
• 极化表面积: 85.3 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