3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 83786
• 分子式: C15H12O4
• 平均质量: 256.25338
• 单一同位素质量: 256.07355886
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(c(c1)O)O
• Canonical SMILES: Oc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
• InChI: InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H
• InChIKey: PSYVAIWGYVDYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• 别名: 3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00017394
• PubChem SID: 162070903
• PubChem CID: 5709318

理论计算性质

• Acid pKa: 8.131386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6286225
• LogD (pH = 7.4): 3.5547843
• Log P: 3.6296294
• 摩尔折射率: 72.8197 cm^3
• 极化性: 27.145159 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true