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

• ChemBase编号: 194163
• 分子式: C17H19BrO3
• 平均质量: 351.23496
• 单一同位素质量: 350.05175647
• SMILES: C1(=C(C(=O)c2c(C1=O)c(O)ccc2)Br)CCCCCCC
• Canonical SMILES: CCCCCCCC1=C(Br)C(=O)c2c(C1=O)c(O)ccc2
• InChI: InChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3
• InChIKey: MEBRCRWMBFUEDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250073
• PubChem CID: 3829519

理论计算性质

• Acid pKa: 9.413673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4573226
• LogD (pH = 7.4): 5.4532204
• Log P: 5.4573755
• 摩尔折射率: 87.7365 cm^3
• 极化性: 33.016136 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 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