2-(4-acetylphenoxy)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 371043
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nccc1)c1cc(CN(C(=O)COc2ccc(C(=O)C)cc2)C)ccc1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1)C(=O)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-16(25)18-7-9-20(10-8-18)27-15-21(26)23(2)14-17-5-3-6-19(13-17)24-12-4-11-22-24/h3-13H,14-15H2,1-2H3
• InChIKey: LQFBPXNAMSUMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-acetylphenoxy)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.092329
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3018494
• LogD (pH = 7.4): 2.3019059
• Log P: 2.3019066
• 摩尔折射率: 103.5985 cm^3
• 极化性: 39.97933 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7