4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)-2H-chromen-2-one

• ChemBase编号: 185182
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(=O)oc2c(c1O)ccc(c2)OC
• InChI: InChI=1S/C17H14O6/c1-20-10-3-5-11(6-4-10)22-16-15(18)13-8-7-12(21-2)9-14(13)23-17(16)19/h3-9,18H,1-2H3
• InChIKey: BOLVXGHMCAOUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)-2H-chromen-2-one
• IUPAC传统名: 4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)chromen-2-one

登记号

• PubChem SID: 164241092
• PubChem CID: 54732321

理论计算性质

• Acid pKa: 5.768298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0845668
• LogD (pH = 7.4): 0.6564774
• Log P: 2.2714984
• 摩尔折射率: 82.5946 cm^3
• 极化性: 31.644701 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds