4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 115723
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: c1(sc(nc1C)NC(=O)Nc1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C(Nc1sc(c(n1)C)C(=O)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H13N3O3S/c1-7-3-5-9(6-4-7)15-12(19)16-13-14-8(2)10(20-13)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)
• InChIKey: CYZKVPYVJQNDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-({[(4-methylphenyl)amino]carbonyl}amino)-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD11986720
• PubChem SID: 162100446
• PubChem CID: 33678188

理论计算性质

• Acid pKa: 3.053952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48333377
• LogD (pH = 7.4): -0.57196337
• Log P: 2.8965118
• 摩尔折射率: 77.4075 cm^3
• 极化性: 27.845522 Å^3
• 极化表面积: 91.32 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

• 分配系数: 2.027

产品相关信息

• 纯度: 94%