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

• ChemBase编号: 83285
• 分子式: C24H22O4
• 平均质量: 374.42908
• 单一同位素质量: 374.15180918
• SMILES: O=C(c1c(cc(cc1)OC)OC)/C=C/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H22O4/c1-26-21-13-14-22(24(16-21)27-2)23(25)15-10-18-8-11-20(12-9-18)28-17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3
• InChIKey: LGONKLASQBMSBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00098922
• PubChem SID: 162070404
• PubChem CID: 5709143

理论计算性质

• Acid pKa: 16.780113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1417847
• LogD (pH = 7.4): 5.1417847
• Log P: 5.1417847
• 摩尔折射率: 110.8792 cm^3
• 极化性: 42.48621 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false