tert-butyl 5-methoxy-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800814
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1cc2c(c(c1)OC)C(=O)CCN2C(=O)OC(C)(C)C
• Canonical SMILES: COc1cccc2c1C(=O)CCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-9-8-11(17)13-10(16)6-5-7-12(13)19-4/h5-7H,8-9H2,1-4H3
• InChIKey: IIJVNVBXCQVDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-methoxy-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 5-methoxy-4-oxo-2,3-dihydroquinoline-1-carboxylate
• 别名: tert-butyl 5-methoxy-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

• Acid pKa: 14.606651
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.086591
• LogD (pH = 7.4): 2.086591
• Log P: 2.086591
• 摩尔折射率: 74.4724 cm^3
• 极化性: 28.814377 Å^3
• 极化表面积: 55.84 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%