1-methyl-3-{[2-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one

• ChemBase编号: 661797
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: C1(=O)N(Cc2c(OC(F)(F)F)cccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c1-16-6-7-17(11(16)18)8-9-4-2-3-5-10(9)19-12(13,14)15/h2-5H,6-8H2,1H3
• InChIKey: RFYAQZVITGYSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[2-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-{[2-(trifluoromethoxy)phenyl]methyl}imidazolidin-2-one
• 别名: 1-methyl-3-[2-(trifluoromethoxy)benzyl]imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5149302
• LogD (pH = 7.4): 2.5149302
• Log P: 2.5149302
• 摩尔折射率: 58.4433 cm^3
• 极化性: 23.0969 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4