N-[2-(3-fluorophenyl)ethyl]dodecanamide

• ChemBase编号: 169166
• 分子式: C20H32FNO
• 平均质量: 321.4725832
• 单一同位素质量: 321.24679287
• SMILES: c1(cccc(c1)CCNC(=O)CCCCCCCCCCC)F
• Canonical SMILES: CCCCCCCCCCCC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H32FNO/c1-2-3-4-5-6-7-8-9-10-14-20(23)22-16-15-18-12-11-13-19(21)17-18/h11-13,17H,2-10,14-16H2,1H3,(H,22,23)
• InChIKey: NHWLFIDZHVSOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]dodecanamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]dodecanamide
• 别名: N-[2-(3-Fluorophenyl)ethyl]dodecanamide; N-(3-Fluorophenethyl)dodecanamide

登记号

• CAS号: 914381-27-4
• PubChem SID: 162263298
• PubChem CID: 45039277

理论计算性质

• Acid pKa: 15.355097
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.050877
• LogD (pH = 7.4): 6.050878
• Log P: 6.050878
• 摩尔折射率: 94.9825 cm^3
• 极化性: 36.96715 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - F595160

Isoquinolinium derivative HWY 5069 Spc1 kinase inhibitor.

参考文献

• Chang, L., et al.: Nature, 410, 37 (2001)
• Weston, C., et al.: Science, 296, 2345 (2001)
• Gum, R., et al.: J. Biol. Chem., 273, 15605 (2001)