N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 406266
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(occ1CNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-2-15(21-10-6-9-19-21)16(22)18-11-14-12-23-17(20-14)13-7-4-3-5-8-13/h3-10,12,15H,2,11H2,1H3,(H,18,22)
• InChIKey: SPOPZAISBQBHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.025658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1596105
• LogD (pH = 7.4): 2.1597137
• Log P: 2.159716
• 摩尔折射率: 106.6842 cm^3
• 极化性: 33.399216 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: 1.95
• LOG S: -3.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6