2-(1-benzofuran-2-yl)-1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 184823
• 分子式: C22H24O4
• 平均质量: 352.42356
• 单一同位素质量: 352.16745925
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CCCCCC)O)O
• Canonical SMILES: CCCCCCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1O)O
• InChI: InChI=1S/C22H24O4/c1-2-3-4-5-8-15-12-18(21(25)14-19(15)23)20(24)13-17-11-16-9-6-7-10-22(16)26-17/h6-7,9-12,14,23,25H,2-5,8,13H2,1H3
• InChIKey: DACKMMBUBIBVNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240733
• PubChem CID: 1788053

理论计算性质

• Acid pKa: 8.101278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2224126
• LogD (pH = 7.4): 6.145225
• Log P: 6.2234917
• 摩尔折射率: 101.9093 cm^3
• 极化性: 40.22191 Å^3
• 极化表面积: 70.67 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: Rare Derivatives of Natural Compounds