methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate

• ChemBase编号: 219797
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c2c(oc(=O)c1)c(c(cc2)OC)C)C(C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2C)OC)Cc1ccccc1
• InChI: InChI=1S/C21H20O5/c1-13-18(24-2)10-9-15-16(12-19(22)26-20(13)15)17(21(23)25-3)11-14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3
• InChIKey: YKDPSSSFRMWCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate
• IUPAC传统名: methyl 2-(7-methoxy-8-methyl-2-oxochromen-4-yl)-3-phenylpropanoate

登记号

• PubChem SID: 164275707
• PubChem CID: 17571684

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8300843
• LogD (pH = 7.4): 3.8300843
• Log P: 3.8300843
• 摩尔折射率: 97.641 cm^3
• 极化性: 37.707268 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