2-[2-(benzyloxy)-5-methylbenzoyl]-3-phenyloxirane

• ChemBase编号: 83828
• 分子式: C23H20O3
• 平均质量: 344.4031
• 单一同位素质量: 344.1412445
• SMILES: O1C(C1c1ccccc1)C(=O)c1cc(ccc1OCc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)C1OC1c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H20O3/c1-16-12-13-20(25-15-17-8-4-2-5-9-17)19(14-16)21(24)23-22(26-23)18-10-6-3-7-11-18/h2-14,22-23H,15H2,1H3
• InChIKey: QYQBUZZABOEKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)-5-methylbenzoyl]-3-phenyloxirane
• IUPAC传统名: 2-[2-(benzyloxy)-5-methylbenzoyl]-3-phenyloxirane
• 别名: [2-(benzyloxy)-5-methylphenyl](3-phenyloxiran-2-yl)methanone

登记号

• MDL号: MFCD00180133
• PubChem SID: 162070945
• PubChem CID: 561327

理论计算性质

• Acid pKa: 15.371558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.261667
• LogD (pH = 7.4): 5.261667
• Log P: 5.261667
• 摩尔折射率: 101.0903 cm^3
• 极化性: 39.346474 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false