3-(5-{[(4E)-3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-ylidene]methyl}furan-2-yl)benzoic acid

• ChemBase编号: 311504
• 分子式: C16H11NO5
• 平均质量: 297.26224
• 单一同位素质量: 297.06372246
• SMILES: C\1(=C\c2oc(cc2)c2cc(C(=O)O)ccc2)/C(=O)ON=C1C
• Canonical SMILES: O=C1ON=C(/C/1=C\c1ccc(o1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H11NO5/c1-9-13(16(20)22-17-9)8-12-5-6-14(21-12)10-3-2-4-11(7-10)15(18)19/h2-8H,1H3,(H,18,19)/b13-8+
• InChIKey: LLGRSOQSFREAIM-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(4E)-3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-ylidene]methyl}furan-2-yl)benzoic acid
• IUPAC传统名: 3-(5-{[(4E)-3-methyl-5-oxo-1,2-oxazol-4-ylidene]methyl}furan-2-yl)benzoic acid
• 别名: 3-{5-[(E)-(3-methyl-5-oxoisoxazol-4(5H)-ylidene)methyl]-2-furyl}benzoic acid

登记号

• CAS号: 884497-55-6
• MDL号: MFCD02786269

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3862164
• LogD (pH = 7.4): -0.24184635
• Log P: 2.9470627
• 摩尔折射率: 77.6756 cm^3
• 极化性: 30.287577 Å^3
• 极化表面积: 89.1 Å^2