tert-butyl 7-fluoro-8-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800824
• 分子式: C15H18FNO3
• 平均质量: 279.3067232
• 单一同位素质量: 279.12707166
• SMILES: c1(c(c2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C)C)F
• Canonical SMILES: O=C(N1CCC(=O)c2c1c(C)c(cc2)F)OC(C)(C)C
• InChI: InChI=1S/C15H18FNO3/c1-9-11(16)6-5-10-12(18)7-8-17(13(9)10)14(19)20-15(2,3)4/h5-6H,7-8H2,1-4H3
• InChIKey: KPWSZQATFTXZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 7-fluoro-8-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 7-fluoro-8-methyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
• 别名: tert-butyl 7-fluoro-8-methyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

• Acid pKa: 15.1570635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9003856
• LogD (pH = 7.4): 2.9003856
• Log P: 2.9003856
• 摩尔折射率: 73.2668 cm^3
• 极化性: 27.752787 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%