methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate

• ChemBase编号: 79948
• 分子式: C13H13NO2S
• 平均质量: 247.31282
• 单一同位素质量: 247.06669966
• SMILES: n1c(c2ccccc2)sc(c1CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1nc(sc1C)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: IGRGQWSVDTYHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate
• IUPAC传统名: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate
• 别名: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate

登记号

• CAS号: 175136-29-5
• MDL号: MFCD00218792
• PubChem SID: 162044711
• PubChem CID: 2775646

理论计算性质

• Acid pKa: 19.611294
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4716148
• LogD (pH = 7.4): 3.4721553
• Log P: 3.4721622
• 摩尔折射率: 77.129 cm^3
• 极化性: 26.423452 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true