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

• ChemBase编号: 183086
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(C(=O)OC)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC)C
• InChI: InChI=1S/C23H22O7/c1-4-17-21(14-5-8-18-20(11-14)28-10-9-27-18)22(24)16-7-6-15(12-19(16)30-17)29-13(2)23(25)26-3/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: AERIAYTYXLBWKK-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)-2-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC传统名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxy}propanoate

登记号

• PubChem SID: 164238996
• PubChem CID: 3329957

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6102662
• LogD (pH = 7.4): 3.6102662
• Log P: 3.6102662
• 摩尔折射率: 108.8515 cm^3
• 极化性: 42.0989 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