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

• ChemBase编号: 185008
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H22O7/c1-4-14-9-16-20(11-19(14)30-13(2)23(25)26-3)29-12-17(22(16)24)15-5-6-18-21(10-15)28-8-7-27-18/h5-6,9-13H,4,7-8H2,1-3H3
• InChIKey: SMUZXEBJPKCQBO-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}propanoate
• IUPAC传统名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}propanoate

登记号

• PubChem SID: 164240918
• PubChem CID: 4254083

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8436613
• LogD (pH = 7.4): 3.8436613
• Log P: 3.8436613
• 摩尔折射率: 108.1506 cm^3
• 极化性: 42.024326 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