tert-butyl 7-(dimethylamino)-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800822
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(cc2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C)N(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1cc(cc2)N(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-8-14(19)12-7-6-11(17(4)5)10-13(12)18/h6-7,10H,8-9H2,1-5H3
• InChIKey: YYSVQRHCFOAXNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 15.544213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3516612
• LogD (pH = 7.4): 2.352298
• Log P: 2.3523061
• 摩尔折射率: 82.4378 cm^3
• 极化性: 31.100414 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%