tert-butyl 6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase编号: 801635
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: c1cc2c(cc1C(F)(F)F)NCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c1ccc(c2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C14H17F3N2O2/c1-13(2,3)21-12(20)19-7-6-18-10-8-9(14(15,16)17)4-5-11(10)19/h4-5,8,18H,6-7H2,1-3H3
• InChIKey: ZMATXTRTGHUYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC传统名: tert-butyl 6-(trifluoromethyl)-3,4-dihydro-2H-quinoxaline-1-carboxylate
• 别名: TERT-BUTYL 6-(TRIFLUOROMETHYL)-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

理论计算性质

• Acid pKa: 18.51115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.926164
• LogD (pH = 7.4): 2.9273593
• Log P: 2.9273746
• 摩尔折射率: 73.6646 cm^3
• 极化性: 26.69585 Å^3
• 极化表面积: 41.57 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%