ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoate

• ChemBase编号: 226329
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(OC(C)C)cc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(O)cc([nH]c1=O)C)c1ccc(c(c1)OC)OC(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-27-19(24)11-15(20-16(23)9-13(4)22-21(20)25)14-7-8-17(28-12(2)3)18(10-14)26-5/h7-10,12,15H,6,11H2,1-5H3,(H2,22,23,25)
• InChIKey: WPGDPCICJYUEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(4-isopropoxy-3-methoxyphenyl)propanoate

登记号

• PubChem SID: 164282239
• PubChem CID: 71692274

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.568133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1655617
• LogD (pH = 7.4): 2.1374156
• Log P: 2.1659327
• 摩尔折射率: 107.2363 cm^3
• 极化性: 40.713486 Å^3
• 极化表面积: 94.09 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds