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

• ChemBase编号: 195898
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CC(=O)OC
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C17H20O5/c1-5-8-21-14-7-6-12-10(2)13(9-15(18)20-4)17(19)22-16(12)11(14)3/h6-7H,5,8-9H2,1-4H3
• InChIKey: KQEABWBWUKNACA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251808
• PubChem CID: 1799606

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.983606
• LogD (pH = 7.4): 2.983606
• Log P: 2.983606
• 摩尔折射率: 82.0002 cm^3
• 极化性: 31.813969 Å^3
• 极化表面积: 61.83 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