2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 71477
• 分子式: C12H10N2O4S
• 平均质量: 278.2838
• 单一同位素质量: 278.03612781
• SMILES: c1(sc(nc1C)Oc1ccc(C(=O)N)cc1)C(=O)O
• Canonical SMILES: NC(=O)c1ccc(cc1)Oc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C12H10N2O4S/c1-6-9(11(16)17)19-12(14-6)18-8-4-2-7(3-5-8)10(13)15/h2-5H,1H3,(H2,13,15)(H,16,17)
• InChIKey: KJKNXCBZUNRALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(4-carbamoylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-[4-(Aminocarbonyl)phenoxy]-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(4-carbamoylphenoxy)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162103612
• PubChem CID: 51044898

理论计算性质

• Acid pKa: 3.063844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8154806
• LogD (pH = 7.4): -1.8779013
• Log P: 1.5886086
• 摩尔折射率: 67.6907 cm^3
• 极化性: 25.541351 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT