3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one

• ChemBase编号: 79770
• 分子式: C18H14O3
• 平均质量: 278.30196
• 单一同位素质量: 278.09429431
• SMILES: O=C(c1ccccc1)/C=C/O/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/O/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C18H14O3/c19-17(15-7-3-1-4-8-15)11-13-21-14-12-18(20)16-9-5-2-6-10-16/h1-14H
• InChIKey: LWJKKDKGPYSADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one
• IUPAC传统名: 3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one
• 别名: 3-[(3-oxo-3-phenylprop-1-enyl)oxy]-1-phenylprop-2-en-1-one

登记号

• MDL号: MFCD00204686
• PubChem SID: 162044533
• PubChem CID: 5708630

理论计算性质

• LogD (pH = 5.5): 3.494653
• LogD (pH = 7.4): 3.494653
• Log P: 3.494653
• 摩尔折射率: 82.6623 cm^3
• 极化性: 31.293333 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.816414
• 质子受体: 3
• 质子供体: 0