ethyl 2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoro-2-(phenylformamido)propanoate

• ChemBase编号: 95823
• 分子式: C18H25F3NO6P
• 平均质量: 439.3631706
• 单一同位素质量: 439.13715882
• SMILES: P(=O)(C(NC(=O)c1ccccc1)(C(F)(F)F)C(=O)OCC)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)C(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H25F3NO6P/c1-6-26-16(24)17(18(19,20)21,22-15(23)14-10-8-7-9-11-14)29(25,27-12(2)3)28-13(4)5/h7-13H,6H2,1-5H3,(H,22,23)
• InChIKey: WKBPDIXAEJFDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoro-2-(phenylformamido)propanoate
• IUPAC传统名: ethyl 2-(diisopropoxyphosphoryl)-3,3,3-trifluoro-2-(phenylformamido)propanoate
• 别名: ethyl 2-(benzoylamino)-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00276052
• PubChem SID: 162082472
• PubChem CID: 2780464

理论计算性质

• Acid pKa: 15.077502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.190782
• LogD (pH = 7.4): 4.190782
• Log P: 4.190782
• 摩尔折射率: 98.9607 cm^3
• 极化性: 38.38833 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true