(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase编号: 207939
• 分子式: C23H14O6
• 平均质量: 386.35366
• 单一同位素质量: 386.07903817
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)19-6-3-9-26-19)12-20(17)29-21(22)11-14-10-15-4-1-2-5-18(15)27-13-14/h1-12H,13H2/b21-11-
• InChIKey: OTWDNRZHEXJIPQ-NHDPSOOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC传统名: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

登记号

• PubChem SID: 164263849
• PubChem CID: 1781905

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.774668
• LogD (pH = 7.4): 3.774668
• Log P: 3.774668
• 摩尔折射率: 105.8173 cm^3
• 极化性: 39.545742 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 4
• 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