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

• ChemBase编号: 83827
• 分子式: C22H17ClO3
• 平均质量: 364.82158
• 单一同位素质量: 364.08662208
• SMILES: O1C(C1c1ccccc1)C(=O)c1cc(ccc1OCc1ccccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C1OC1c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H17ClO3/c23-17-11-12-19(25-14-15-7-3-1-4-8-15)18(13-17)20(24)22-21(26-22)16-9-5-2-6-10-16/h1-13,21-22H,14H2
• InChIKey: JFQNUYRZIYAXMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00180132
• PubChem SID: 162070944
• PubChem CID: 561368

理论计算性质

• Acid pKa: 15.188922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3522897
• LogD (pH = 7.4): 5.3522897
• Log P: 5.3522897
• 摩尔折射率: 100.8539 cm^3
• 极化性: 39.42159 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