2-bromo-5-hydroxy-3-pentyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 183067
• 分子式: C15H15BrO3
• 平均质量: 323.1818
• 单一同位素质量: 322.02045634
• SMILES: C1(=C(C(=O)c2c(C1=O)c(O)ccc2)Br)CCCCC
• Canonical SMILES: CCCCCC1=C(Br)C(=O)c2c(C1=O)c(O)ccc2
• InChI: InChI=1S/C15H15BrO3/c1-2-3-4-6-10-13(16)15(19)9-7-5-8-11(17)12(9)14(10)18/h5,7-8,17H,2-4,6H2,1H3
• InChIKey: KCECBVPMPDARID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-hydroxy-3-pentyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-bromo-5-hydroxy-3-pentylnaphthalene-1,4-dione

登记号

• PubChem SID: 164238977
• PubChem CID: 1760932

理论计算性质

• Acid pKa: 9.413673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5681853
• LogD (pH = 7.4): 4.564083
• Log P: 4.5682383
• 摩尔折射率: 78.5345 cm^3
• 极化性: 29.369942 Å^3
• 极化表面积: 54.37 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