N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 730886
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H21FN4O2/c1-15(16-5-3-2-4-6-16)11-20-12-21(30-28-20)23(29)25-13-18-14-26-27-22(18)17-7-9-19(24)10-8-17/h2-10,12,14-15H,11,13H2,1H3,(H,25,29)(H,26,27)
• InChIKey: WDQKZNZFRDTENS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.332083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.233718
• LogD (pH = 7.4): 4.2337947
• Log P: 4.2338414
• 摩尔折射率: 113.0962 cm^3
• 极化性: 42.95214 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 4.32
• LOG S: -6.56
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7