2-oxo-2H-chromen-4-yl 3,4,5-triethoxybenzoate

• ChemBase编号: 193884
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C22H22O7/c1-4-25-18-11-14(12-19(26-5-2)21(18)27-6-3)22(24)29-17-13-20(23)28-16-10-8-7-9-15(16)17/h7-13H,4-6H2,1-3H3
• InChIKey: DPOHWZPYRSMPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2H-chromen-4-yl 3,4,5-triethoxybenzoate
• IUPAC传统名: 2-oxochromen-4-yl 3,4,5-triethoxybenzoate

登记号

• PubChem SID: 164249794
• PubChem CID: 2937729

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5922234
• LogD (pH = 7.4): 3.5922234
• Log P: 3.5922234
• 摩尔折射率: 106.8983 cm^3
• 极化性: 40.9749 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 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