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

• ChemBase编号: 193678
• 分子式: C27H22O6
• 平均质量: 442.45998
• 单一同位素质量: 442.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(C)cccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccccc1C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H22O6/c1-3-17-12-20-24(14-23(17)33-27(29)19-7-5-4-6-16(19)2)32-15-21(26(20)28)18-8-9-22-25(13-18)31-11-10-30-22/h4-9,12-15H,3,10-11H2,1-2H3
• InChIKey: HCSLAESLOFGLGF-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-4-oxo-4H-chromen-7-yl 2-methylbenzoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl 2-methylbenzoate

登记号

• PubChem SID: 164249588
• PubChem CID: 1535494

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9835477
• LogD (pH = 7.4): 5.9835477
• Log P: 5.9835477
• 摩尔折射率: 123.1839 cm^3
• 极化性: 47.09776 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 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