N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 696797
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(noc(c1)CNC(=O)C(n1nccc1)CC)c1c(F)cccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O2/c1-2-16(22-9-5-8-20-22)17(23)19-11-12-10-15(21-24-12)13-6-3-4-7-14(13)18/h3-10,16H,2,11H2,1H3,(H,19,23)
• InChIKey: FXTLDBZDTSWCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.1858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.571802
• LogD (pH = 7.4): 2.571899
• Log P: 2.5719066
• 摩尔折射率: 97.6955 cm^3
• 极化性: 33.755295 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6