methyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

• ChemBase编号: 121358
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: c1(c(sc(n1)C)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccccc1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-13-10(12(14)15-2)11(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: PWSNIVMZHJOKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
• IUPAC传统名: methyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
• 别名: methyl 2-methyl-5-phenylthiazole-4-carboxylate

登记号

• PubChem SID: 162215711
• PubChem CID: 14740199

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5883517
• LogD (pH = 7.4): 2.588362
• Log P: 2.588362
• 摩尔折射率: 62.2807 cm^3
• 极化性: 25.25777 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true