ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate

• ChemBase编号: 242089
• 分子式: C14H17F2NO2Si
• 平均质量: 297.3725864
• 单一同位素质量: 297.09966176
• SMILES: C(#C[Si](C)(C)C)c1c(c(cc(c1)F)F)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1c(F)cc(cc1C#C[Si](C)(C)C)F
• InChI: InChI=1S/C14H17F2NO2Si/c1-5-19-14(18)17-13-10(6-7-20(2,3)4)8-11(15)9-12(13)16/h8-9H,5H2,1-4H3,(H,17,18)
• InChIKey: SXZZZANTXATPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate
• IUPAC传统名: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate
• 别名: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate

登记号

• MDL号: MFCD22565979
• PubChem SID: 164297999
• PubChem CID: 22014809

理论计算性质

• Acid pKa: 11.76901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6180997
• LogD (pH = 7.4): 4.618082
• Log P: 4.6181
• 摩尔折射率: 67.9626 cm^3
• 极化性: 28.205889 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 74 - 76°C
• 疏水性(logP): 4.751

产品相关信息

• 纯度: 95%