2-[5-(2-fluorophenyl)-6-methyl-4-oxo-3,4-dihydro-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid

• ChemBase编号: 40513
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: N1(C(=O)C(=C(OC1)C)c1c(F)cccc1)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(N1COC(=C(C1=O)c1ccccc1F)C)(C)C
• InChI: InChI=1S/C15H16FNO4/c1-9-12(10-6-4-5-7-11(10)16)13(18)17(8-21-9)15(2,3)14(19)20/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: VCYDHNHROVDGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-fluorophenyl)-6-methyl-4-oxo-3,4-dihydro-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[5-(2-fluorophenyl)-6-methyl-4-oxo-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid
• 别名: 2-[5-(2-Fluorophenyl)-6-methyl-4-oxo-2H-1,3-oxazin-3(4H)-yl]-2-methylpropanoic acid

登记号

• MDL号: MFCD11553017
• PubChem SID: 162045276
• PubChem CID: 36995404

理论计算性质

• Acid pKa: 3.6435192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1435642
• LogD (pH = 7.4): -1.3303888
• Log P: 1.9969903
• 摩尔折射率: 74.2558 cm^3
• 极化性: 28.167511 Å^3
• 极化表面积: 66.84 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

• 熔点: 193 °C; 193°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%