2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

• ChemBase编号: 270886
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: c1(c(c2c(c(=O)[nH]1)cccc2)C(=O)OCC(F)(F)F)N(C)C
• Canonical SMILES: O=C(c1c([nH]c(=O)c2c1cccc2)N(C)C)OCC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-19(2)11-10(13(21)22-7-14(15,16)17)8-5-3-4-6-9(8)12(20)18-11/h3-6H,7H2,1-2H3,(H,18,20)
• InChIKey: OGXAPHYDSJBUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-2H-isoquinoline-4-carboxylate
• 别名: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

登记号

• MDL号: MFCD18483167
• PubChem SID: 164326796
• PubChem CID: 52908174

理论计算性质

• Acid pKa: 12.267714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3978968
• LogD (pH = 7.4): 2.4629536
• Log P: 2.4640696
• 摩尔折射率: 82.6595 cm^3
• 极化性: 26.505945 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.796

产品相关信息

• 纯度: 95%