N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase编号: 262220
• 分子式: C12H11ClF3N3O2
• 平均质量: 321.6828496
• 单一同位素质量: 321.04918895
• SMILES: c1(C(=O)Nc2cc(C(F)(F)F)c(cc2)N)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C12H10F3N3O2.ClH/c1-6-8(5-17-20-6)11(19)18-7-2-3-10(16)9(4-7)12(13,14)15;/h2-5H,16H2,1H3,(H,18,19);1H
• InChIKey: WZRVUSITHCBRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• IUPAC传统名: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• 别名: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

登记号

• MDL号: MFCD12913101
• PubChem SID: 164318130
• PubChem CID: 45792004

理论计算性质

• Acid pKa: 10.578535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6780659
• LogD (pH = 7.4): 1.6778853
• Log P: 1.6781598
• 摩尔折射率: 68.8573 cm^3
• 极化性: 23.171997 Å^3
• 极化表面积: 81.15 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

• 熔点: 200 - 202°C
• 疏水性(logP): 1.476

产品相关信息

• 纯度: 95%