1-(2,4-dihydroxy-5-propylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 184342
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: c1(C(=O)Cc2nc(sc2)C)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2csc(n2)C)c(cc1O)O
• InChI: InChI=1S/C15H17NO3S/c1-3-4-10-5-12(15(19)7-13(10)17)14(18)6-11-8-20-9(2)16-11/h5,7-8,17,19H,3-4,6H2,1-2H3
• InChIKey: PREFFUZAOYFVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(2,4-dihydroxy-5-propylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

登记号

• PubChem SID: 164240252
• PubChem CID: 3307446

理论计算性质

• Acid pKa: 8.10376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9771574
• LogD (pH = 7.4): 3.9004698
• Log P: 3.978369
• 摩尔折射率: 78.6648 cm^3
• 极化性: 29.873526 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds