(E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine

• ChemBase编号: 230980
• 分子式: C17H13FN2O2
• 平均质量: 296.2957232
• 单一同位素质量: 296.09610589
• SMILES: n12c(c(c(c1cccc2)/C=N/O)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: O/N=C/c1c2ccccn2c(c1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O2/c1-11-14(10-19-22)15-4-2-3-9-20(15)16(11)17(21)12-5-7-13(18)8-6-12/h2-10,22H,1H3/b19-10+
• InChIKey: ZBSFTGROEDEBPP-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine
• 别名: 3-(4-Fluoro-benzoyl)-2-methyl-indolizine-1-carbaldehyde oxime

登记号

• MDL号: MFCD03952349
• PubChem SID: 164286890
• PubChem CID: 6904896

理论计算性质

• Acid pKa: 9.68437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3671248
• LogD (pH = 7.4): 3.3649771
• Log P: 3.3672194
• 摩尔折射率: 84.257 cm^3
• 极化性: 31.170452 Å^3
• 极化表面积: 54.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.645

产品相关信息

• 纯度: 95%