(2Z)-6-hydroxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 256425
• 分子式: C14H9NO3
• 平均质量: 239.22616
• 单一同位素质量: 239.05824315
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C14H9NO3/c16-10-3-4-11-12(7-10)18-13(14(11)17)6-9-2-1-5-15-8-9/h1-8,16H/b13-6-
• InChIKey: COMFMRLAYLUJAZ-MLPAPPSSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
• 别名: (2Z)-6-hydroxy-2-(pyridin-3-ylmethylene)-1-benzofuran-3(2H)-one

登记号

• MDL号: MFCD03854192
• PubChem SID: 164312335
• PubChem CID: 907679

理论计算性质

• Acid pKa: 7.6526284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6241618
• LogD (pH = 7.4): 1.4890283
• Log P: 1.6810366
• 摩尔折射率: 66.8703 cm^3
• 极化性: 24.977583 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.52

产品相关信息

• 纯度: 95%