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

• ChemBase编号: 404030
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(C(=O)NC(c2cn(nc2)c2ccccc2)C)cc(no1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H19FN4O2/c1-15(17-13-24-27(14-17)20-8-3-2-4-9-20)25-22(28)21-12-19(26-29-21)11-16-6-5-7-18(23)10-16/h2-10,12-15H,11H2,1H3,(H,25,28)
• InChIKey: YUMUQCFMHHTPAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6673565
• LogD (pH = 7.4): 3.6673536
• Log P: 3.6673872
• 摩尔折射率: 108.2755 cm^3
• 极化性: 40.521484 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.15
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6