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

• ChemBase编号: 95835
• 分子式: C17H23F3NO6P
• 平均质量: 425.3365906
• 单一同位素质量: 425.12150875
• SMILES: P(=O)(C(NC(=O)c1ccccc1)(C(F)(F)F)C(=O)OC)(OC(C)C)OC(C)C
• Canonical SMILES: COC(=O)C(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H23F3NO6P/c1-11(2)26-28(24,27-12(3)4)16(15(23)25-5,17(18,19)20)21-14(22)13-9-7-6-8-10-13/h6-12H,1-5H3,(H,21,22)
• InChIKey: FMTJWIZKQPAEBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00789293
• PubChem SID: 162082484
• PubChem CID: 2780490

理论计算性质

• Acid pKa: 15.077504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8409982
• LogD (pH = 7.4): 3.8409982
• Log P: 3.8409982
• 摩尔折射率: 94.2121 cm^3
• 极化性: 36.5842 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true