ethyl 2-[bis(propan-2-yloxy)phosphoryl]-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase编号: 95833
• 分子式: C18H24ClF3NO6P
• 平均质量: 473.8082306
• 单一同位素质量: 473.09818646
• SMILES: P(=O)(C(NC(=O)c1c(cccc1)Cl)(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)c1ccccc1Cl
• InChI: InChI=1S/C18H24ClF3NO6P/c1-6-27-16(25)17(18(20,21)22,30(26,28-11(2)3)29-12(4)5)23-15(24)13-9-7-8-10-14(13)19/h7-12H,6H2,1-5H3,(H,23,24)
• InChIKey: KNWPIMULYBOLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[bis(propan-2-yloxy)phosphoryl]-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-[(2-chlorophenyl)formamido]-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate
• 别名: ethyl 2-[(2-chlorobenzoyl)amino]-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00789127
• PubChem SID: 162082482
• PubChem CID: 2780487

理论计算性质

• Acid pKa: 13.758593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7549706
• LogD (pH = 7.4): 4.75497
• Log P: 4.7549706
• 摩尔折射率: 103.7655 cm^3
• 极化性: 40.38212 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