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

• ChemBase编号: 181979
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22O5/c1-4-14-9-16-20(11-19(14)27-13(2)3)26-12-17(22(16)23)15-5-6-18-21(10-15)25-8-7-24-18/h5-6,9-13H,4,7-8H2,1-3H3
• InChIKey: ICGUHIDSDSESRB-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-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-isopropoxychromen-4-one

登记号

• PubChem SID: 164237889
• PubChem CID: 984116

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4244027
• LogD (pH = 7.4): 4.4244027
• Log P: 4.4244027
• 摩尔折射率: 101.9704 cm^3
• 极化性: 39.381496 Å^3
• 极化表面积: 53.99 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