4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 845738
• 分子式: C21H17F2N3O4
• 平均质量: 413.3741864
• 单一同位素质量: 413.11871248
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H17F2N3O4/c22-16-7-4-8-17(23)20(16)29-13-15-11-18(24-30-15)21(28)25-9-10-26(19(27)12-25)14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2
• InChIKey: OJVKEZLDJZZLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.398667
• LogD (pH = 7.4): 2.398667
• Log P: 2.398667
• 摩尔折射率: 102.8947 cm^3
• 极化性: 38.207207 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.49
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5