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

• ChemBase编号: 195492
• 分子式: C28H24O7
• 平均质量: 472.48596
• 单一同位素质量: 472.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OCc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OCc1ccccc1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O7/c1-2-19-12-21-25(14-24(19)34-17-27(29)35-15-18-6-4-3-5-7-18)33-16-22(28(21)30)20-8-9-23-26(13-20)32-11-10-31-23/h3-9,12-14,16H,2,10-11,15,17H2,1H3
• InChIKey: ASCPZDBQTLZRER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251402
• PubChem CID: 1535693

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.99937
• LogD (pH = 7.4): 4.99937
• Log P: 4.99937
• 摩尔折射率: 128.2693 cm^3
• 极化性: 49.74532 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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