(3E)-7-fluoro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 71121
• 分子式: C17H13FN2O3
• 平均质量: 312.2951232
• 单一同位素质量: 312.09102051
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2ccc(cc12)F
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H13FN2O3/c1-23-12-5-2-10(3-6-12)16(21)9-15-17(22)20-14-8-11(18)4-7-13(14)19-15/h2-9,19H,1H3,(H,20,22)/b15-9+
• InChIKey: CFZYOPVWIVEXHH-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-7-fluoro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: (3E)-7-fluoro-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,4-dihydroquinoxalin-2-one
• 别名: 7-Fluoro-3-[2-(4-methoxy-phenyl)-2-oxo-ethylidene]-3,4-dihydro-1H-quinoxalin-2-one

登记号

• PubChem SID: 162103600
• PubChem CID: 71299884

理论计算性质

• Acid pKa: 10.615506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0750525
• LogD (pH = 7.4): 2.0748045
• Log P: 2.0750556
• 摩尔折射率: 87.2809 cm^3
• 极化性: 30.918398 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false