N-(1-{4-[(4-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

• ChemBase编号: 269243
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: C(=N\O)(/c1ccc(OCc2ccc(cc2)C)cc1)\C
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1ccc(cc1)C)\C
• InChI: InChI=1S/C16H17NO2/c1-12-3-5-14(6-4-12)11-19-16-9-7-15(8-10-16)13(2)17-18/h3-10,18H,11H2,1-2H3
• InChIKey: VUPMGBCXJDFDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(4-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• IUPAC传统名: N-(1-{4-[(4-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine
• 别名: N-(1-{4-[(4-methylphenyl)methoxy]phenyl}ethylidene)hydroxylamine

登记号

• MDL号: MFCD12444079
• PubChem SID: 164325153
• PubChem CID: 43108863

理论计算性质

• Acid pKa: 8.842007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.619896
• LogD (pH = 7.4): 3.605161
• Log P: 3.6205964
• 摩尔折射率: 76.3995 cm^3
• 极化性: 29.297588 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.577

产品相关信息

• 纯度: 95%