ethyl 4-hydroxy-7-methyl-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase编号: 53354
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)CCC(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-23-17(22)13-14(20)12-7-6-11(4)18-15(12)19(16(13)21)9-8-10(2)3/h6-7,10,20H,5,8-9H2,1-4H3
• InChIKey: MPBGZTIOXORXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-7-methyl-1-(3-methylbutyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-7-methyl-1-(3-methylbutyl)-2-oxo-1,8-naphthyridine-3-carboxylate
• 别名: Ethyl 4-hydroxy-1-isopentyl-7-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

登记号

• MDL号: MFCD17011925
• PubChem SID: 162058117
• PubChem CID: 54731412

理论计算性质

• Acid pKa: 5.311157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7327363
• LogD (pH = 7.4): 0.11959089
• Log P: 2.1500132
• 摩尔折射率: 87.0497 cm^3
• 极化性: 33.15623 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 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

产品相关信息

• 纯度: 95%