1-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethan-1-one

• ChemBase编号: 122657
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: n1c(c(sc1c1ccc(cc1)O)C)C(=O)C
• Canonical SMILES: Oc1ccc(cc1)c1sc(c(n1)C(=O)C)C
• InChI: InChI=1S/C12H11NO2S/c1-7(14)11-8(2)16-12(13-11)9-3-5-10(15)6-4-9/h3-6,15H,1-2H3
• InChIKey: OBUWFCLXRUFGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-(4-hydroxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethanone
• 别名: 1-(2-(4-hydroxyphenyl)-5-methylthiazol-4-yl)ethanone

登记号

• PubChem SID: 162217010
• PubChem CID: 17028078

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.293047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9425054
• LogD (pH = 7.4): 2.9371173
• Log P: 2.9426022
• 摩尔折射率: 73.436 cm^3
• 极化性: 24.49249 Å^3
• 极化表面积: 50.19 Å^2