2-(2-hydroxyphenoxy)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 396985
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)COc1c(O)cccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)COc1ccccc1O)C
• InChI: InChI=1S/C21H23N3O4/c1-14(23-21(26)13-28-20-7-5-4-6-19(20)25)18-12-22-24(15(18)2)16-8-10-17(27-3)11-9-16/h4-12,14,25H,13H2,1-3H3,(H,23,26)
• InChIKey: WTNVRDKHHVYFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.925457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6753724
• LogD (pH = 7.4): 2.674197
• Log P: 2.6754827
• 摩尔折射率: 106.3116 cm^3
• 极化性: 41.13076 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.16
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7