tert-butyl 6,7-dimethyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800816
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: c1(cc2c(cc1C)C(=O)CCN2C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1cc(C)c(c2)C)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-10-8-12-13(9-11(10)2)17(7-6-14(12)18)15(19)20-16(3,4)5/h8-9H,6-7H2,1-5H3
• InChIKey: DNPXKQAATVLKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6,7-dimethyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 6,7-dimethyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
• 别名: tert-butyl 6,7-dimethyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

• Acid pKa: 15.224228
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.271105
• LogD (pH = 7.4): 3.271105
• Log P: 3.271105
• 摩尔折射率: 78.0916 cm^3
• 极化性: 29.80166 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%