5-(2,6-difluorophenoxymethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 398059
• 分子式: C22H18F2N4O3
• 平均质量: 424.4001264
• 单一同位素质量: 424.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H18F2N4O3/c23-18-7-4-8-19(24)21(18)30-14-17-11-20(27-31-17)22(29)25-10-9-15-12-26-28(13-15)16-5-2-1-3-6-16/h1-8,11-13H,9-10,14H2,(H,25,29)
• InChIKey: SDPOLVVMPUXYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6690776
• LogD (pH = 7.4): 3.6691105
• Log P: 3.6691177
• 摩尔折射率: 110.2185 cm^3
• 极化性: 41.02548 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -7.17
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8