2-hydroxy-3-(2-oxo-2-phenylethyl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 185710
• 分子式: C18H12O4
• 平均质量: 292.28548
• 单一同位素质量: 292.07355886
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H12O4/c19-15(11-6-2-1-3-7-11)10-14-16(20)12-8-4-5-9-13(12)17(21)18(14)22/h1-9,22H,10H2
• InChIKey: OEKUAUCYHHOPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-oxo-2-phenylethyl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-hydroxy-3-(2-oxo-2-phenylethyl)naphthalene-1,4-dione

登记号

• PubChem SID: 164241620
• PubChem CID: 868445

理论计算性质

• Acid pKa: 7.9071326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2480798
• LogD (pH = 7.4): 2.1321886
• Log P: 2.2497766
• 摩尔折射率: 82.5912 cm^3
• 极化性: 30.776257 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds