(2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid

• ChemBase编号: 169317
• 分子式: C19H23F3N2O5
• 平均质量: 416.3915296
• 单一同位素质量: 416.15590651
• SMILES: c1cc(ccc1/C(=N/OCCNC(=O)/C=C\C(=O)O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\OCCNC(=O)/C=C\C(=O)O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O5/c1-28-12-3-2-4-16(14-5-7-15(8-6-14)19(20,21)22)24-29-13-11-23-17(25)9-10-18(26)27/h5-10H,2-4,11-13H2,1H3,(H,23,25)(H,26,27)/b10-9-,24-16+
• InChIKey: IRLGOHSHDYCIAB-ZMVBZRCWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid
• IUPAC传统名: (2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid
• 别名: 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone-(E)-O-(2-aminoethyl]oxime Maleic Acid Monoamide; Fluvoxamine Maleate Impurity; Fluvoxamine Maleic Acid Monoamide(Fluvoxamine Maleate Impurity)

登记号

• PubChem SID: 162263449
• PubChem CID: 46781633

理论计算性质

• Acid pKa: 3.265616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51432735
• LogD (pH = 7.4): -0.6497073
• Log P: 2.4535186
• 摩尔折射率: 100.6042 cm^3
• 极化性: 37.253304 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: N/AWhite Solid
• 熔点: 67-69°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F603510

An impurity of Fluvoxamine maleate tablets.