methyl 2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 196609
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CC(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-5-20-13-7-6-11-9(2)12(8-14(17)19-4)16(18)21-15(11)10(13)3/h6-7H,5,8H2,1-4H3
• InChIKey: HIAZULZEOYNVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164252519
• PubChem CID: 907353

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4610837
• LogD (pH = 7.4): 2.4610837
• Log P: 2.4610837
• 摩尔折射率: 77.4762 cm^3
• 极化性: 29.978678 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