[(1E)-4-[4-fluoro(2H4)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine

• ChemBase编号: 169201
• 分子式: C12H14FNO3
• 平均质量: 239.2428632
• 单一同位素质量: 239.09577153
• SMILES: c1c(ccc(c1)OCC(=O)/C=C/N(C)OC)F
• Canonical SMILES: CON(/C=C/C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C12H14FNO3/c1-14(16-2)8-7-11(15)9-17-12-5-3-10(13)4-6-12/h3-8H,9H2,1-2H3/b8-7+
• InChIKey: LLUFOXYJKAAINV-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-4-[4-fluoro(^2H₄)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine
• IUPAC传统名: [(1E)-4-[4-fluoro(^2H₄)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine
• 别名: 2-(4-Fluorophenoxy-d4)-N-methoxy-N-methyl-1-butene

登记号

• PubChem SID: 162263333
• PubChem CID: 71316861

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7232555
• LogD (pH = 7.4): 1.723278
• Log P: 1.7232783
• 摩尔折射率: 61.6777 cm^3
• 极化性: 23.456774 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Red Oil

详细说明

Toronto Research Chemicals - F595552

Impurity in the preparation of labelled Lipoxin analogs.