2-chloro-N-(2-phenylphenyl)acetamide

• ChemBase编号: 30151
• 分子式: C14H12ClNO
• 平均质量: 245.70418
• 单一同位素质量: 245.06074169
• SMILES: c1(NC(=O)CCl)c(c2ccccc2)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-10-14(17)16-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• InChIKey: BDDDKTKNLZLTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-phenylphenyl)acetamide
• IUPAC传统名: 2-chloro-N-(2-phenylphenyl)acetamide
• 别名: N-Biphenyl-2-yl-2-chloro-acetamide; N-[1,1'-Diphenyl]-2-yl-2-chloro-acetamide; N-Chloroacetyldiphenyl-2-amine; 2-Chloro-2'-phenylacetanilide; N-2-biphenylyl-2-chloroacetamide

登记号

• CAS号: 23088-28-0
• MDL号: MFCD00859219
• PubChem SID: 160993458
• PubChem CID: 1129350

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3955255
• LogD (pH = 7.4): 3.395524
• Log P: 3.3955255
• 摩尔折射率: 70.8104 cm^3
• 极化性: 27.987871 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.889112

分子性质

理化性质

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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - C374950

A reagent used in the production of γ-secretase inhibitors

参考文献

• Fauq, A., et al.: Bioorg. Med. Chem. Lett., 17, 6392 (2007)