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

• ChemBase编号: 193824
• 分子式: C24H22O7
• 平均质量: 422.42728
• 单一同位素质量: 422.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OCC=C)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=CCOC(=O)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22O7/c1-3-7-29-23(25)14-31-20-12-21-17(10-15(20)4-2)24(26)18(13-30-21)16-5-6-19-22(11-16)28-9-8-27-19/h3,5-6,10-13H,1,4,7-9,14H2,2H3
• InChIKey: ZHTZHWTYFREUHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249734
• PubChem CID: 1571263

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.006147
• LogD (pH = 7.4): 4.006147
• Log P: 4.006147
• 摩尔折射率: 112.8194 cm^3
• 极化性: 43.614063 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