methyl 2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 183973
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C19H16O6/c1-12-19(25-13-6-4-3-5-7-13)18(21)15-9-8-14(10-16(15)24-12)23-11-17(20)22-2/h3-10H,11H2,1-2H3
• InChIKey: AKNHFZVXJDNNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164239883
• PubChem CID: 722777

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8947875
• LogD (pH = 7.4): 2.8947875
• Log P: 2.8947875
• 摩尔折射率: 90.6514 cm^3
• 极化性: 34.708828 Å^3
• 极化表面积: 71.06 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