(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 120028
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: C\1(=C\N2CCOCC2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\N1CCOCC1)/C2=O
• InChI: InChI=1S/C13H13NO4/c15-9-1-2-10-11(7-9)18-12(13(10)16)8-14-3-5-17-6-4-14/h1-2,7-8,15H,3-6H2/b12-8-
• InChIKey: VQXGNHJNUZESIP-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-1-benzofuran-3-one
• 别名: (Z)-6-hydroxy-2-(morpholinomethylene)benzofuran-3(2H)-one

登记号

• PubChem SID: 162214381
• PubChem CID: 24278928

理论计算性质

• Acid pKa: 7.6371665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66189003
• LogD (pH = 7.4): 0.46844912
• Log P: 0.6651045
• 摩尔折射率: 66.0377 cm^3
• 极化性: 24.717815 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true