methyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 195861
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H14O6/c1-10-17(16(20)14-8-5-12(19)9-15(14)23-10)24-13-6-3-11(4-7-13)18(21)22-2/h3-9,19H,1-2H3
• InChIKey: XSBZKAXHWUDYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: methyl 4-[(7-hydroxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164251771
• PubChem CID: 5338363

理论计算性质

• Acid pKa: 6.324244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0683024
• LogD (pH = 7.4): 2.053071
• Log P: 3.128493
• 摩尔折射率: 87.3407 cm^3
• 极化性: 32.776054 Å^3
• 极化表面积: 82.06 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: Derivatives & analogs of Natural Compounds