2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 418093
• 分子式: C14H12F3N3O5
• 平均质量: 359.2573896
• 单一同位素质量: 359.07290516
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C(=O)O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H12F3N3O5/c15-14(16,17)8-4-2-1-3-7(8)11(12(23)24)19-9(21)6-20-10(22)5-18-13(20)25/h1-4,11H,5-6H2,(H,18,25)(H,19,21)(H,23,24)
• InChIKey: ORIBDMNYMUJZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [2-(2,5-dioxoimidazolidin-1-yl)acetamido][2-(trifluoromethyl)phenyl]acetic acid
• 别名: {[(2,5-dioxo-1-imidazolidinyl)acetyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5853975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9490137
• LogD (pH = 7.4): -3.3881814
• Log P: -0.039566446
• 摩尔折射率: 75.1625 cm^3
• 极化性: 28.23008 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6