3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 762367
• 分子式: C13H15F3N4O2
• 平均质量: 316.2790096
• 单一同位素质量: 316.1147104
• SMILES: C1(=O)N(CCNC(=O)Nc2c(C(F)(F)F)cccc2)CCN1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NCCN1CCNC1=O
• InChI: InChI=1S/C13H15F3N4O2/c14-13(15,16)9-3-1-2-4-10(9)19-11(21)17-5-7-20-8-6-18-12(20)22/h1-4H,5-8H2,(H,18,22)(H2,17,19,21)
• InChIKey: OOZDQBYXLQYYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.139414
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.94307953
• LogD (pH = 7.4): 0.94307226
• Log P: 0.94307965
• 摩尔折射率: 74.3628 cm^3
• 极化性: 26.641813 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.19
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5