3-[2-amino-4-(trifluoromethyl)phenyl]-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 282918
• 分子式: C12H10F6N2O2
• 平均质量: 328.2104192
• 单一同位素质量: 328.06464689
• SMILES: C1(=O)N(C(C(O1)C(F)(F)F)C)c1c(cc(C(F)(F)F)cc1)N
• Canonical SMILES: O=C1OC(C(N1c1ccc(cc1N)C(F)(F)F)C)C(F)(F)F
• InChI: InChI=1S/C12H10F6N2O2/c1-5-9(12(16,17)18)22-10(21)20(5)8-3-2-6(4-7(8)19)11(13,14)15/h2-5,9H,19H2,1H3
• InChIKey: ZVKPYJVFQUFIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-(trifluoromethyl)phenyl]-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-amino-4-(trifluoromethyl)phenyl]-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-amino-4-(trifluoromethyl)phenyl]-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

登记号

• MDL号: MFCD22392252
• PubChem SID: 180668449
• PubChem CID: 71874107

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030599
• LogD (pH = 7.4): 3.003148
• Log P: 3.0031493
• 摩尔折射率: 63.9047 cm^3
• 极化性: 22.91639 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.851

产品相关信息

• 纯度: 95%