1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

• ChemBase编号: 83811
• 分子式: C22H16Cl2O2
• 平均质量: 383.26724
• 单一同位素质量: 382.05273511
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(c(c1)Cl)Cl)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C22H16Cl2O2/c23-19-12-10-16(14-20(19)24)11-13-21(25)18-8-4-5-9-22(18)26-15-17-6-2-1-3-7-17/h1-14H,15H2
• InChIKey: ABGDRYIAWNIEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
• IUPAC传统名: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
• 别名: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00180080
• PubChem SID: 162070928
• PubChem CID: 5368268

理论计算性质

• Acid pKa: 16.255878
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.6652164
• LogD (pH = 7.4): 6.6652164
• Log P: 6.6652164
• 摩尔折射率: 107.5624 cm^3
• 极化性: 41.19433 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false