ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate

• ChemBase编号: 96240
• 分子式: C10H15ClF3NO3
• 平均质量: 289.6792096
• 单一同位素质量: 289.06925569
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)CC(C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CC(C)C)Cl
• InChI: InChI=1S/C10H15ClF3NO3/c1-4-18-8(17)9(11,10(12,13)14)15-7(16)5-6(2)3/h6H,4-5H2,1-3H3,(H,15,16)
• InChIKey: WGFXJICLYYWBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate
• IUPAC传统名: ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanamido)propanoate
• 别名: ethyl 2-chloro-3,3,3-trifluoro-2-[(3-methylbutanoyl)amino]propanoate

登记号

• MDL号: MFCD00278033
• PubChem SID: 162082889
• PubChem CID: 546073

理论计算性质

• Acid pKa: 7.154364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9210885
• LogD (pH = 7.4): 2.5679834
• Log P: 2.9295125
• 摩尔折射率: 59.0168 cm^3
• 极化性: 22.658585 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true