3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 282919
• 分子式: C10H10F3N3O2
• 平均质量: 261.2005096
• 单一同位素质量: 261.07251124
• SMILES: N1(C(=O)OC(C1C)C(F)(F)F)c1ncccc1N
• Canonical SMILES: O=C1OC(C(N1c1ncccc1N)C)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3O2/c1-5-7(10(11,12)13)18-9(17)16(5)8-6(14)3-2-4-15-8/h2-5,7H,14H2,1H3
• InChIKey: UIAIMYWRLFFWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• 别名: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

登记号

• MDL号: MFCD22392253
• PubChem SID: 180668450
• PubChem CID: 71874106

理论计算性质

• LogD (pH = 7.4): 1.502081
• Log P: 1.5020859
• 摩尔折射率: 56.0876 cm^3
• 极化性: 20.53044 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• LogD (pH = 5.5): 1.5016946
• 质子受体: 4
• 质子供体: 1

分子性质

理化性质

• 熔点: 62 - 64°C
• 疏水性(logP): 0.881

产品相关信息

• 纯度: 95%