tert-butyl({[6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy})dimethylsilane

• ChemBase编号: 163282
• 分子式: C17H25FO3Si
• 平均质量: 324.4625032
• 单一同位素质量: 324.15569941
• SMILES: c1cc(cc2c1OC(CC2O[Si](C(C)(C)C)(C)C)C1CO1)F
• Canonical SMILES: CC([Si](OC1CC(Oc2c1cc(F)cc2)C1OC1)(C)C)(C)C
• InChI: InChI=1S/C17H25FO3Si/c1-17(2,3)22(4,5)21-14-9-15(16-10-19-16)20-13-7-6-11(18)8-12(13)14/h6-8,14-16H,9-10H2,1-5H3
• InChIKey: AZPZJKGXIOEGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl({[6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy})dimethylsilane
• IUPAC传统名: tert-butyl({[6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy})dimethylsilane
• 别名: 4-tert-Butyldimethylsilyloxy-6-fluoro-2-oxiranyl-chroman; 4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran; 4-tert-Butyldimethylsilyloxy-6-fluoro-2-oxiranyl-3,4-dihydro-2H-1-benzopyran (Mixture of Diastereomers)

登记号

• PubChem SID: 162257417
• PubChem CID: 57476940

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7051
• LogD (pH = 7.4): 3.7051
• Log P: 3.7051
• 摩尔折射率: 80.3831 cm^3
• 极化性: 33.79567 Å^3
• 极化表面积: 30.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol

详细说明

Toronto Research Chemicals - B691465

Intermediate in the preparation of hydroxylated Nebivolol metabolites.