methyl 1-{2-[5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 191452
• 分子式: C16H16N2O6
• 平均质量: 332.30804
• 单一同位素质量: 332.10083624
• SMILES: c1(cn(c(=O)cc1)CCn1cc(ccc1=O)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)CCn1cc(ccc1=O)C(=O)OC
• InChI: InChI=1S/C16H16N2O6/c1-23-15(21)11-3-5-13(19)17(9-11)7-8-18-10-12(16(22)24-2)4-6-14(18)20/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: BVICMLFBZLXHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-{2-[5-(methoxycarbonyl)-2-oxopyridin-1-yl]ethyl}-6-oxopyridine-3-carboxylate

登记号

• PubChem SID: 164247362
• PubChem CID: 905636

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06188649
• LogD (pH = 7.4): -0.06188649
• Log P: -0.06188649
• 摩尔折射率: 85.4516 cm^3
• 极化性: 31.84663 Å^3
• 极化表面积: 93.22 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