5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 306226
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(cc1)O
• InChI: InChI=1S/C21H20O6/c1-12(2)4-9-15-18(25-3)10-16(23)20-17(24)11-19(27-21(15)20)26-14-7-5-13(22)6-8-14/h4-8,10-11,22-23H,9H2,1-3H3
• InChIKey: OBAJDLSUDKAJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: BBP03004

理论计算性质

• Acid pKa: 7.2600613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.2156596
• LogD (pH = 7.4): 4.849684
• Log P: 5.2230797
• 摩尔折射率: 111.4943 cm^3
• 极化性: 38.577225 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder