2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane

• ChemBase编号: 83833
• 分子式: C23H20O3
• 平均质量: 344.4031
• 单一同位素质量: 344.1412445
• SMILES: O1C(C1c1ccc(cc1)C)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H20O3/c1-16-11-13-18(14-12-16)22-23(26-22)21(24)19-9-5-6-10-20(19)25-15-17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3
• InChIKey: KAFWCLJYZXXPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane
• IUPAC传统名: 2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane
• 别名: [2-(benzyloxy)phenyl][3-(4-methylphenyl)oxiran-2-yl]methanone

登记号

• MDL号: MFCD00180139
• PubChem SID: 162070950
• PubChem CID: 562083

理论计算性质

• Acid pKa: 15.459431
• 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: 39.34675 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