1-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 182577
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(C(=O)Cn2c(=O)cccc2)c(cc(c(c1)CCCCCC)O)O
• Canonical SMILES: CCCCCCc1cc(c(cc1O)O)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H23NO4/c1-2-3-4-5-8-14-11-15(17(22)12-16(14)21)18(23)13-20-10-7-6-9-19(20)24/h6-7,9-12,21-22H,2-5,8,13H2,1H3
• InChIKey: IMTSKBBPAFNNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]pyridin-2-one

登记号

• PubChem SID: 164238487
• PubChem CID: 45490404

理论计算性质

• Acid pKa: 8.076003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2507505
• LogD (pH = 7.4): 4.1693954
• Log P: 4.2518945
• 摩尔折射率: 94.8517 cm^3
• 极化性: 35.452927 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 8
• 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