methyl 2-methyl-5-oxo-6-[4-(propan-2-yl)phenyl]-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 221180
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(=O)c2c(nc(c(c2)C(=O)OC)C)ccn1c1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)c1cc2c(nc1C)ccn(c2=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H20N2O3/c1-12(2)14-5-7-15(8-6-14)22-10-9-18-17(19(22)23)11-16(13(3)21-18)20(24)25-4/h5-12H,1-4H3
• InChIKey: WAPCXUKMZGYIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-5-oxo-6-[4-(propan-2-yl)phenyl]-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-isopropylphenyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164277090
• PubChem CID: 25252150

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6012568
• LogD (pH = 7.4): 3.6017034
• Log P: 3.6017091
• 摩尔折射率: 96.3137 cm^3
• 极化性: 36.457302 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 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