3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate

• ChemBase编号: 185174
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O6/c1-4-14-11-16-20(13-19(14)30-22(25)6-3)29-17(5-2)23(24(16)26)15-7-8-18-21(12-15)28-10-9-27-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: OZVWQIMRHXBWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-diethyl-4-oxochromen-7-yl propanoate

登记号

• PubChem SID: 164241084
• PubChem CID: 984046

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.841083
• LogD (pH = 7.4): 4.841083
• Log P: 4.841083
• 摩尔折射率: 112.4422 cm^3
• 极化性: 43.14142 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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