1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 182573
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccccn2)c(cc1O)O
• InChI: InChI=1S/C15H15NO3/c1-2-10-7-12(15(19)9-13(10)17)14(18)8-11-5-3-4-6-16-11/h3-7,9,17,19H,2,8H2,1H3
• InChIKey: RIKQWTFUEZOMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethanone

登记号

• PubChem SID: 164238483
• PubChem CID: 692809

理论计算性质

• Acid pKa: 8.1205845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5039105
• LogD (pH = 7.4): 3.4584928
• Log P: 3.5342705
• 摩尔折射率: 72.2578 cm^3
• 极化性: 27.57218 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 4
• 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