N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 365003
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1[nH]c(cc1CNC(=O)COc1c(c(ccc1C)C)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H23N3O3/c1-11-5-6-12(2)17(13(11)3)23-10-16(21)18-8-14-7-15(9-22-4)20-19-14/h5-7H,8-10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: YCDRUNZTGNSZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.764024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1564238
• LogD (pH = 7.4): 2.1564436
• Log P: 2.1564624
• 摩尔折射率: 89.6707 cm^3
• 极化性: 33.81422 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7