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

• ChemBase编号: 182525
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20O7/c1-3-13-8-15-19(10-18(13)29-12-21(23)25-2)28-11-16(22(15)24)14-4-5-17-20(9-14)27-7-6-26-17/h4-5,8-11H,3,6-7,12H2,1-2H3
• InChIKey: LRGWVWPKELVFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164238435
• PubChem CID: 984130

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.274897
• LogD (pH = 7.4): 3.274897
• Log P: 3.274897
• 摩尔折射率: 103.6567 cm^3
• 极化性: 40.190334 Å^3
• 极化表面积: 80.29 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