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

• ChemBase编号: 330465
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)C1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H19FN4O2/c22-17-8-4-5-14(9-17)10-18-11-19(28-26-18)21(27)23-12-16-13-24-25-20(16)15-6-2-1-3-7-15/h1-9,13,19H,10-12H2,(H,23,27)(H,24,25)
• InChIKey: NQNRQYHRMBVVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.141482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5752032
• LogD (pH = 7.4): 3.5774798
• Log P: 3.5775096
• 摩尔折射率: 103.1904 cm^3
• 极化性: 40.271175 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.2
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6