2-oxo-2-phenylethyl 3-hydroxynaphthalene-2-carboxylate

• ChemBase编号: 84104
• 分子式: C19H14O4
• 平均质量: 306.31206
• 单一同位素质量: 306.08920893
• SMILES: O(C(=O)c1cc2ccccc2cc1O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C19H14O4/c20-17-11-15-9-5-4-8-14(15)10-16(17)19(22)23-12-18(21)13-6-2-1-3-7-13/h1-11,20H,12H2
• InChIKey: FFXRDUPWVUFPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-phenylethyl 3-hydroxynaphthalene-2-carboxylate
• IUPAC传统名: 2-oxo-2-phenylethyl 3-hydroxynaphthalene-2-carboxylate
• 别名: 2-oxo-2-phenylethyl 3-hydroxy-2-naphthoate

登记号

• MDL号: MFCD00124226
• PubChem SID: 162071220
• PubChem CID: 598478

理论计算性质

• Acid pKa: 9.480153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5448112
• LogD (pH = 7.4): 4.5412893
• Log P: 4.5448565
• 摩尔折射率: 86.4161 cm^3
• 极化性: 34.352787 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true