methyl 4-({[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase编号: 210733
• 分子式: C28H22O6
• 平均质量: 454.47068
• 单一同位素质量: 454.14163842
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C28H22O6/c1-17-21(13-20-5-3-4-6-24(20)33-17)14-26-27(29)23-12-11-22(15-25(23)34-26)32-16-18-7-9-19(10-8-18)28(30)31-2/h3-15,17H,16H2,1-2H3/b26-14-
• InChIKey: MVOWDVGRPYHNQK-WGARJPEWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164266643
• PubChem CID: 16403462

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0398397
• LogD (pH = 7.4): 5.0398397
• Log P: 5.0398397
• 摩尔折射率: 129.1434 cm^3
• 极化性: 48.8702 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds