ethyl 2-(4-amino-3-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase编号: 121781
• 分子式: C12H14F3NO4
• 平均质量: 293.2390696
• 单一同位素质量: 293.08749259
• SMILES: C(C(F)(F)F)(c1cc(c(cc1)N)OC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(c(c1)OC)N)O
• InChI: InChI=1S/C12H14F3NO4/c1-3-20-10(17)11(18,12(13,14)15)7-4-5-8(16)9(6-7)19-2/h4-6,18H,3,16H2,1-2H3
• InChIKey: XBBBYKKTGGPDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-amino-3-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC传统名: ethyl 2-(4-amino-3-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• 别名: ethyl 2-(4-amino-3-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

登记号

• PubChem SID: 162216134
• PubChem CID: 657875

理论计算性质

• Acid pKa: 8.426524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4328825
• LogD (pH = 7.4): 1.4038618
• Log P: 1.4429946
• 摩尔折射率: 64.7999 cm^3
• 极化性: 24.108992 Å^3
• 极化表面积: 81.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true