methyl 2-methyl-6-(3-methylbutyl)-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 223492
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCC(C)C
• Canonical SMILES: COC(=O)c1cc2c(nc1C)ccn(c2=O)CCC(C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)5-7-18-8-6-14-13(15(18)19)9-12(11(3)17-14)16(20)21-4/h6,8-10H,5,7H2,1-4H3
• InChIKey: NUQKKDPEZYZYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-6-(3-methylbutyl)-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 2-methyl-6-(3-methylbutyl)-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164279402
• PubChem CID: 43864516

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3090503
• LogD (pH = 7.4): 2.309652
• Log P: 2.3096597
• 摩尔折射率: 80.7675 cm^3
• 极化性: 30.459604 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 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