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

• ChemBase编号: 208754
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: C\1(=C\C2=Cc3c(OC2)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=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C24H22O6/c1-24(2,3)30-22(25)14-27-17-8-9-18-20(12-17)29-21(23(18)26)11-15-10-16-6-4-5-7-19(16)28-13-15/h4-12H,13-14H2,1-3H3/b21-11-
• InChIKey: JEVJGLZZICBGDE-NHDPSOOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264664
• PubChem CID: 1785194

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5731516
• LogD (pH = 7.4): 3.5731516
• Log P: 3.5731516
• 摩尔折射率: 112.746 cm^3
• 极化性: 43.0015 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