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

• ChemBase编号: 194418
• 分子式: C16H16O6
• 平均质量: 304.29464
• 单一同位素质量: 304.09468823
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C16H16O6/c1-9(17)8-21-11-4-5-12-10(2)13(7-15(18)20-3)16(19)22-14(12)6-11/h4-6H,7-8H2,1-3H3
• InChIKey: GUTJOSVGVKUWBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250328
• PubChem CID: 906810

理论计算性质

• Acid pKa: 18.275213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3984632
• LogD (pH = 7.4): 1.3984632
• Log P: 1.3984632
• 摩尔折射率: 77.3221 cm^3
• 极化性: 30.165264 Å^3
• 极化表面积: 78.9 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