N-(3-amino-4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase编号: 261494
• 分子式: C11H11ClFN3O2
• 平均质量: 271.6753432
• 单一同位素质量: 271.05238251
• SMILES: c1(C(=O)Nc2cc(c(cc2)F)N)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(c(c1)N)F.Cl
• InChI: InChI=1S/C11H10FN3O2.ClH/c1-6-8(5-14-17-6)11(16)15-7-2-3-9(12)10(13)4-7;/h2-5H,13H2,1H3,(H,15,16);1H
• InChIKey: QOFPPVISHXGIKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12912902
• PubChem SID: 164317404
• PubChem CID: 45791811

理论计算性质

• Acid pKa: 11.041534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9429228
• LogD (pH = 7.4): 0.942918
• Log P: 0.9430133
• 摩尔折射率: 63.1 cm^3
• 极化性: 21.617521 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 210 - 212°C
• 疏水性(logP): 0.49

产品相关信息

• 纯度: 95%