1-(5-hexyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 186000
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(C(=O)Cc2nc(sc2)C)c(cc(c(c1)CCCCCC)O)O
• Canonical SMILES: CCCCCCc1cc(c(cc1O)O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H23NO3S/c1-3-4-5-6-7-13-8-15(18(22)10-16(13)20)17(21)9-14-11-23-12(2)19-14/h8,10-11,20,22H,3-7,9H2,1-2H3
• InChIKey: WXOSGIWLDYRECI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241910
• PubChem CID: 1747900

理论计算性质

• Acid pKa: 8.102615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3108606
• LogD (pH = 7.4): 5.233988
• Log P: 5.312075
• 摩尔折射率: 92.4678 cm^3
• 极化性: 35.38131 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds