1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 83613
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: O=C(c1ccc(cc1O)OC)/C=C/c1ccc(c(c1)O)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H16O5/c1-21-12-5-6-13(15(19)10-12)14(18)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,19-20H,1-2H3
• InChIKey: PXZWGNIMAQEYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• 别名: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00100836
• PubChem SID: 162070730
• PubChem CID: 5709262

理论计算性质

• Acid pKa: 8.096795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6167629
• LogD (pH = 7.4): 3.5387065
• Log P: 3.6178522
• 摩尔折射率: 83.7652 cm^3
• 极化性: 31.582277 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true