methyl 2-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 197075
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC)CC(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C15H16O5/c1-4-19-10-5-6-11-9(2)12(8-14(16)18-3)15(17)20-13(11)7-10/h5-7H,4,8H2,1-3H3
• InChIKey: FOPSJZXZRYONBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252985
• PubChem CID: 907453

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9476624
• LogD (pH = 7.4): 1.9476624
• Log P: 1.9476624
• 摩尔折射率: 72.435 cm^3
• 极化性: 28.217236 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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