3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 199111
• 分子式: C22H16O7
• 平均质量: 392.35824
• 单一同位素质量: 392.08960285
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-13-21(29-17-7-4-3-6-16(17)25-2)20(23)15-10-9-14(12-19(15)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3
• InChIKey: QHUZKFSODAIFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164255021
• PubChem CID: 1300651

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9925923
• LogD (pH = 7.4): 3.9925923
• Log P: 3.9925923
• 摩尔折射率: 103.9915 cm^3
• 极化性: 39.30589 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds