2-methoxyethyl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 196771
• 分子式: C25H24O7
• 平均质量: 436.45386
• 单一同位素质量: 436.15220311
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cc(=O)oc3c1c(C)cc(c3)C)cc2
• InChI: InChI=1S/C25H24O7/c1-14-9-15(2)23-17(11-22(26)32-21(23)10-14)13-30-18-5-6-20-19(12-18)24(16(3)31-20)25(27)29-8-7-28-4/h5-6,9-12H,7-8,13H2,1-4H3
• InChIKey: BXFJXLFNBSOBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 5-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164252681
• PubChem CID: 1749561

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4781637
• LogD (pH = 7.4): 4.4781637
• Log P: 4.4781637
• 摩尔折射率: 119.0072 cm^3
• 极化性: 46.288723 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 8
• 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