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

• ChemBase编号: 207829
• 分子式: C25H24O6
• 平均质量: 420.45446
• 单一同位素质量: 420.15728849
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C25H24O6/c1-15-17(11-16-7-5-6-8-20(16)29-15)12-22-24(27)19-10-9-18(13-21(19)30-22)28-14-23(26)31-25(2,3)4/h5-13,15H,14H2,1-4H3/b22-12-
• InChIKey: RSMASOBWORWVIP-UUYOSTAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263739
• PubChem CID: 16401942

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9897268
• LogD (pH = 7.4): 3.9897268
• Log P: 3.9897268
• 摩尔折射率: 117.1648 cm^3
• 极化性: 44.84034 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds