2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one

• ChemBase编号: 176656
• 分子式: C21H24O3
• 平均质量: 324.41346
• 单一同位素质量: 324.17254463
• SMILES: C1C(OCCC1)Oc1ccc(cc1)C(C(=O)c1ccccc1)CC
• Canonical SMILES: CCC(C(=O)c1ccccc1)c1ccc(cc1)OC1CCCCO1
• InChI: InChI=1S/C21H24O3/c1-2-19(21(22)17-8-4-3-5-9-17)16-11-13-18(14-12-16)24-20-10-6-7-15-23-20/h3-5,8-9,11-14,19-20H,2,6-7,10,15H2,1H3
• InChIKey: WBYUFBVTTBSTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one
• IUPAC传统名: 2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one
• 别名: 1-Phenyl-2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]-1-butanone

登记号

• CAS号: 82413-31-8
• PubChem SID: 164232566
• PubChem CID: 46782748

理论计算性质

• Acid pKa: 17.13038
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.095684
• LogD (pH = 7.4): 5.095684
• Log P: 5.095684
• 摩尔折射率: 94.8549 cm^3
• 极化性: 37.19191 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - P336940

An intermediate for the synthesis of Tamoxifen

参考文献

• Ruenitz, P.C., et al.: J. Med. Chem., 25, 1056 (1982)