tert-butyl 8-oxo-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase编号: 800549
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: c1(cnc2C(=O)CN(Cc2c1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CC(=O)c2c(C1)cc(cn2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)19-6-8-4-9(14(15,16)17)5-18-11(8)10(20)7-19/h4-5H,6-7H2,1-3H3
• InChIKey: DOQDQTBZTULLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 8-oxo-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC传统名: tert-butyl 8-oxo-3-(trifluoromethyl)-5,7-dihydro-1,6-naphthyridine-6-carboxylate
• 别名: TERT-BUTYL 8-OXO-3-(TRIFLUOROMETHYL)-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

登记号

• CAS号: 1260671-40-6

理论计算性质

• Acid pKa: 14.22342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1197703
• LogD (pH = 7.4): 2.1197903
• Log P: 2.1197906
• 摩尔折射率: 71.5896 cm^3
• 极化性: 26.697351 Å^3
• 极化表面积: 59.5 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%