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

• ChemBase编号: 193760
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OC(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O7/c1-4-15-9-17-21(11-20(15)30-13-23(25)31-14(2)3)29-12-18(24(17)26)16-5-6-19-22(10-16)28-8-7-27-19/h5-6,9-12,14H,4,7-8,13H2,1-3H3
• InChIKey: HGSCWIPJSQZSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-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: isopropyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164249670
• PubChem CID: 2937789

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0482802
• LogD (pH = 7.4): 4.0482802
• Log P: 4.0482802
• 摩尔折射率: 112.8241 cm^3
• 极化性: 43.85953 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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