methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate

• ChemBase编号: 197776
• 分子式: C22H19ClO5
• 平均质量: 398.83626
• 单一同位素质量: 398.09210139
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC/C=C/c1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC/C=C/c1ccccc1)Cl
• InChI: InChI=1S/C22H19ClO5/c1-14-16-11-18(23)20(27-10-6-9-15-7-4-3-5-8-15)13-19(16)28-22(25)17(14)12-21(24)26-2/h3-9,11,13H,10,12H2,1-2H3/b9-6+
• InChIKey: AQWTZLOIQXKBNA-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-3-yl)acetate

登记号

• PubChem SID: 164253686
• PubChem CID: 1751866

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.529288
• LogD (pH = 7.4): 4.529288
• Log P: 4.529288
• 摩尔折射率: 107.4224 cm^3
• 极化性: 41.349953 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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