N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine

• ChemBase编号: 82860
• 分子式: C15H11NO
• 平均质量: 221.25394
• 单一同位素质量: 221.08406398
• SMILES: N(=C\c1ccc(cc1)C#Cc1ccccc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H11NO/c17-16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12,17H
• InChIKey: KXYAPNJEVXAHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine
• IUPAC传统名: N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine
• 别名: 4-(2-phenyleth-1-ynyl)benzaldehyde oxime

登记号

• CAS号: 175203-56-2
• MDL号: MFCD00174358
• PubChem SID: 162069979
• PubChem CID: 9582248

理论计算性质

• Acid pKa: 8.07614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.814885
• LogD (pH = 7.4): 3.7335532
• Log P: 3.8162973
• 摩尔折射率: 64.3003 cm^3
• 极化性: 25.764645 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true