2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]acetamide

• ChemBase编号: 644412
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(F)(F)F)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)11(8-4-2-1-3-5-8)18-9(20)7-19-10(21)6-17-12(19)22/h1-5,11H,6-7H2,(H,17,22)(H,18,20)/t11-/m1/s1
• InChIKey: XBRNGJFQEDZWRD-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.112254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4074144
• LogD (pH = 7.4): 0.40008622
• Log P: 0.4075088
• 摩尔折射率: 68.4792 cm^3
• 极化性: 25.683361 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5