2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

• ChemBase编号: 96263
• 分子式: C12H20F6NO6P
• 平均质量: 419.2544802
• 单一同位素质量: 419.09324332
• SMILES: P(=O)(C(NC(=O)OCCOCC)(C(F)(F)F)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOCCOC(=O)NC(P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H20F6NO6P/c1-4-22-7-8-23-9(20)19-10(11(13,14)15,12(16,17)18)26(21,24-5-2)25-6-3/h4-8H2,1-3H3,(H,19,20)
• InChIKey: ZZJIHOGPUZCANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• IUPAC传统名: 2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• 别名: diethyl [1-{[(2-ethoxyethoxy)carbonyl]amino}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phosphonate

登记号

• MDL号: MFCD00369221
• PubChem SID: 162082912
• PubChem CID: 2781226

理论计算性质

• Acid pKa: 7.8637595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2358336
• LogD (pH = 7.4): 3.1219008
• Log P: 3.2375472
• 摩尔折射率: 76.5659 cm^3
• 极化性: 29.71458 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true