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

• ChemBase编号: 193580
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: c1(c(oc2c(CN3C(C)CCCC3)c(ccc2c1=O)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H31NO7/c1-5-34-27(31)26-23(17-9-12-21(32-3)22(14-17)33-4)24(30)18-10-11-20(29)19(25(18)35-26)15-28-13-7-6-8-16(28)2/h9-12,14,16,29H,5-8,13,15H2,1-4H3
• InChIKey: XVOXEKUSJDKXBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249490
• PubChem CID: 5737472

理论计算性质

• Acid pKa: 4.918021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8612983
• LogD (pH = 7.4): 2.9443958
• Log P: 2.9517548
• 摩尔折射率: 132.574 cm^3
• 极化性: 50.897476 Å^3
• 极化表面积: 94.53 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