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

• ChemBase编号: 5031
• 分子式: C12H12F3NO2
• 平均质量: 259.2243896
• 单一同位素质量: 259.08201329
• SMILES: CC(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
• InChIKey: JTIIYPHJIDENCW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• 别名: 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

登记号

• PubChem SID: 99443851; 160968463
• PubChem CID: 124969

理论计算性质

JChem

• Acid pKa: 11.104489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3584146
• LogD (pH = 7.4): 2.3583398
• Log P: 2.3584158
• 摩尔折射率: 59.1214 cm^3
• 极化性: 22.037138 Å^3
• 极化表面积: 46.17 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: 1.94
• LOG S: -3.98
• 溶解度: 2.70e-02 g/l

详细说明

DrugBank - DB07380

Drug information: experimental