methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 183616
• 分子式: C21H18O7
• 平均质量: 382.36342
• 单一同位素质量: 382.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-7-25-16)21(23)15-5-4-14(10-17(15)28-12)27-11-19(22)24-2/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: FMPFKVCYVZZYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164239526
• PubChem CID: 984131

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5189798
• LogD (pH = 7.4): 2.5189798
• Log P: 2.5189798
• 摩尔折射率: 99.8336 cm^3
• 极化性: 38.431343 Å^3
• 极化表面积: 80.29 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