ethyl 2-[4-(2-chloro-N-methylacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase编号: 95500
• 分子式: C14H15ClF3NO4
• 平均质量: 353.7214096
• 单一同位素质量: 353.06417031
• SMILES: N(c1ccc(cc1)C(C(F)(F)F)(C(=O)OCC)O)(C(=O)CCl)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(cc1)N(C(=O)CCl)C)O
• InChI: InChI=1S/C14H15ClF3NO4/c1-3-23-12(21)13(22,14(16,17)18)9-4-6-10(7-5-9)19(2)11(20)8-15/h4-7,22H,3,8H2,1-2H3
• InChIKey: SYOJHSKPJGJNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-chloro-N-methylacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC传统名: ethyl 2-[4-(2-chloro-N-methylacetamido)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• 别名: Ethyl 2-{4-[(2-chloroacetyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

登记号

• MDL号: MFCD00401199
• PubChem SID: 162082149
• PubChem CID: 2779872

理论计算性质

• Acid pKa: 8.363357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.068118
• LogD (pH = 7.4): 2.0239048
• Log P: 2.068712
• 摩尔折射率: 76.3684 cm^3
• 极化性: 29.056301 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true