2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase编号: 59309
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCCOC)c1cc(ccc1)O)c1ccccc1OC
• Canonical SMILES: COCCOC(=O)C1=C(C)NC2=C(C1c1cccc(c1)O)C(=O)CC(C2)c1ccccc1OC
• InChI: InChI=1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3
• InChIKey: ZXSWZQSYZYMZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• 别名: 2-Methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphe nyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline

登记号

• CAS号: 599150-20-6
• MDL号: MFCD03312466
• PubChem SID: 162064072
• PubChem CID: 2926768

理论计算性质

• Acid pKa: 9.423936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0434823
• LogD (pH = 7.4): 3.0490923
• Log P: 3.053283
• 摩尔折射率: 130.5009 cm^3
• 极化性: 49.55519 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false