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

• ChemBase编号: 367191
• 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)NCc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H21FN4O2/c1-16(18-5-3-2-4-6-18)11-20-12-22(30-27-20)23(29)25-13-17-14-26-28(15-17)21-9-7-19(24)8-10-21/h2-10,12,14-16H,11,13H2,1H3,(H,25,29)
• InChIKey: MJKNLTXRNFJFSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.45
• 极化表面积: 72.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.34794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9823673
• LogD (pH = 7.4): 3.9823563
• Log P: 3.9824
• 摩尔折射率: 113.0063 cm^3
• 极化性: 42.28426 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7