1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate

• ChemBase编号: 280849
• 分子式: C18H22F3NO6
• 平均质量: 405.3655896
• 单一同位素质量: 405.13992209
• SMILES: C(CC(NC(=O)c1ccccc1)C(=O)OCC)(C(C(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccccc1)CC(C(C(F)(F)F)O)C(=O)OCC
• InChI: InChI=1S/C18H22F3NO6/c1-3-27-16(25)12(14(23)18(19,20)21)10-13(17(26)28-4-2)22-15(24)11-8-6-5-7-9-11/h5-9,12-14,23H,3-4,10H2,1-2H3,(H,22,24)
• InChIKey: ZHUZGBVQYFXUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate
• IUPAC传统名: 1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate
• 别名: diethyl 2-(benzoylamino)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate

登记号

• MDL号: MFCD09971706
• PubChem SID: 180666380
• PubChem CID: 43810881

理论计算性质

• Acid pKa: 11.003989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.02364
• LogD (pH = 7.4): 2.0235336
• Log P: 2.0236416
• 摩尔折射率: 91.9069 cm^3
• 极化性: 35.104893 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.767

产品相关信息

• 纯度: 95%