2-(2,4-difluorophenoxy)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 587813
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(noc(c1)C)C1N(C(=O)COc2c(cc(cc2)F)F)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H18F2N2O3/c1-11-8-14(20-24-11)15-4-2-3-7-21(15)17(22)10-23-16-6-5-12(18)9-13(16)19/h5-6,8-9,15H,2-4,7,10H2,1H3
• InChIKey: INIVYUWFNMIFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.49183
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6517444
• LogD (pH = 7.4): 2.6517453
• Log P: 2.6517453
• 摩尔折射率: 83.2236 cm^3
• 极化性: 31.207054 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4