1-(2-cyclopropylethyl)-6-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase编号: 165283
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: c1c(cc2c(c1)n(c(=O)oc2=O)CCC1CC1)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)oc(=O)n2CCC1CC1
• InChI: InChI=1S/C13H12FNO3/c14-9-3-4-11-10(7-9)12(16)18-13(17)15(11)6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2
• InChIKey: GHLUJHVVLMJROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylethyl)-6-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC传统名: 1-(2-cyclopropylethyl)-6-fluoro-3,1-benzoxazine-2,4-dione
• 别名: 1-(2-Cyclopropylethyl)-6-fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 1-(2-Cyclopropylethyl)-6-fluorobenzo[d][1,3]oxazine-2,4-dione

登记号

• CAS号: 477933-12-3
• PubChem SID: 162259416
• PubChem CID: 11528906

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6300683
• LogD (pH = 7.4): 2.6300683
• Log P: 2.6300683
• 摩尔折射率: 61.7786 cm^3
• 极化性: 23.45418 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colorless Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C988845

Intermediate in the synthesis of HCV polymerase inhibitors.

参考文献

• Hendricks, R. et al.; Bioorg. Med. Chem. Lett. 19, 3637 (2009)