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

• ChemBase编号: 558602
• 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)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H18F2N4O3/c1-14(15-11-25-28(12-15)16-6-3-2-4-7-16)26-22(29)20-10-17(31-27-20)13-30-21-18(23)8-5-9-19(21)24/h2-12,14H,13H2,1H3,(H,26,29)
• InChIKey: GTGQKTZROJKSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7970014
• LogD (pH = 7.4): 3.7970247
• Log P: 3.7970314
• 摩尔折射率: 109.8823 cm^3
• 极化性: 41.023407 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.22
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7