2-(4-propanoylphenoxy)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 395852
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nccc1)c1c(CNC(=O)COc2ccc(C(=O)CC)cc2)cccc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-2-20(25)16-8-10-18(11-9-16)27-15-21(26)22-14-17-6-3-4-7-19(17)24-13-5-12-23-24/h3-13H,2,14-15H2,1H3,(H,22,26)
• InChIKey: WDFNBGFTZNVQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-propionylphenoxy)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.74439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7787094
• LogD (pH = 7.4): 2.7787654
• Log P: 2.7787664
• 摩尔折射率: 103.3287 cm^3
• 极化性: 39.980232 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.43
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8