7-(acetyloxy)-4-oxo-3-phenoxy-4H-chromen-5-yl acetate

• ChemBase编号: 182751
• 分子式: C19H14O7
• 平均质量: 354.31026
• 单一同位素质量: 354.07395279
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccccc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)Oc1ccccc1
• InChI: InChI=1S/C19H14O7/c1-11(20)24-14-8-15-18(16(9-14)25-12(2)21)19(22)17(10-23-15)26-13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: ZJHPTBXMIBAFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-4-oxo-3-phenoxy-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-4-oxo-3-phenoxychromen-5-yl acetate

登记号

• PubChem SID: 164238661
• PubChem CID: 1753914

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4410307
• LogD (pH = 7.4): 2.4410307
• Log P: 2.4410307
• 摩尔折射率: 89.7802 cm^3
• 极化性: 34.798733 Å^3
• 极化表面积: 88.13 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: Rare Derivatives of Natural Compounds