1-(2,4-dihydroxy-5-propylphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 182060
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccccn2)c(cc1O)O
• InChI: InChI=1S/C16H17NO3/c1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12/h3-4,6-8,10,18,20H,2,5,9H2,1H3
• InChIKey: WPSHMQZFBODIAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237970
• PubChem CID: 3666700

理论计算性质

• Acid pKa: 8.107974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9484465
• LogD (pH = 7.4): 3.901034
• Log P: 3.9788392
• 摩尔折射率: 76.8588 cm^3
• 极化性: 29.412157 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