N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

• ChemBase编号: 5033
• 分子式: C12H14F3NO3
• 平均质量: 277.2396696
• 单一同位素质量: 277.09257797
• SMILES: CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1
• InChI: InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1
• InChIKey: NETPVFJEHOGNPJ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide
• 别名: N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE

登记号

• PubChem SID: 160968465; 99443854
• PubChem CID: 445824

理论计算性质

JChem

• Acid pKa: 7.8595414
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3994744
• LogD (pH = 7.4): 1.271695
• Log P: 1.4013664
• 摩尔折射率: 61.2803 cm^3
• 极化性: 23.277948 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -2.25
• 溶解度: 1.56e+00 g/l

详细说明

DrugBank - DB07383

Drug information: experimental