N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide

• ChemBase编号: 162041
• 分子式: C18H14F4N2O2S
• 平均质量: 398.3745728
• 单一同位素质量: 398.07121158
• SMILES: c1c(ccc(c1)SCC(O)(C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)C)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CSc1ccc(cc1)F)(O)C
• InChI: InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
• InChIKey: GCGWWKKSGPETMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide
• IUPAC传统名: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide
• 别名: (+/-)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-propanamide; (R,S)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide; Bicalutamide Sulfide; N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methylpropanamide

登记号

• CAS号: 90356-78-8
• PubChem SID: 162256176
• PubChem CID: 9800987

理论计算性质

• Acid pKa: 12.1764765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0853295
• LogD (pH = 7.4): 4.0853224
• Log P: 4.0853295
• 摩尔折射率: 96.0446 cm^3
• 极化性: 34.855762 Å^3
• 极化表面积: 73.12 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; Methanol
• 外观: White Solid
• 熔点: 109-111°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B382040

Bicalutamide intermediate.

参考文献

• Tucker, H., et al.: J. Med. Chem., 31, 954 (1988)
• Rao, R., et al.: J. Pharm. Biomed. Anal., 46, 505 (1988)