3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 182327
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18O6/c1-3-13-8-15-19(10-18(13)27-12(2)22)26-11-16(21(15)23)14-4-5-17-20(9-14)25-7-6-24-17/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: RQKBJVGJESGCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164238237
• PubChem CID: 984179

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.415952
• LogD (pH = 7.4): 3.415952
• Log P: 3.415952
• 摩尔折射率: 97.4722 cm^3
• 极化性: 37.631287 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds