methyl 4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 181699
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H14O6/c1-21-13-7-8-14-15(9-13)23-10-16(17(14)19)24-12-5-3-11(4-6-12)18(20)22-2/h3-10H,1-2H3
• InChIKey: GTECMPMAMKAGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: methyl 4-[(7-methoxy-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164237609
• PubChem CID: 728705

理论计算性质

• Log P: 3.0723145
• 摩尔折射率: 86.0039 cm^3
• 极化性: 32.845776 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0723145
• LogD (pH = 7.4): 3.0723145

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds