3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one

• ChemBase编号: 184287
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CCC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C25H28O5/c1-5-7-16-12-18-22(14-21(16)29-15(3)4)30-19(6-2)24(25(18)26)17-8-9-20-23(13-17)28-11-10-27-20/h8-9,12-15H,5-7,10-11H2,1-4H3
• InChIKey: VJGMPLZAVZMRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-isopropoxy-6-propylchromen-4-one

登记号

• PubChem SID: 164240197
• PubChem CID: 1628396

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5935664
• LogD (pH = 7.4): 5.5935664
• Log P: 5.5935664
• 摩尔折射率: 116.9145 cm^3
• 极化性: 44.90279 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds