2-(2,4-difluorophenoxy)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase编号: 795594
• 分子式: C14H15F2N3O3
• 平均质量: 311.2840064
• 单一同位素质量: 311.1081478
• SMILES: n1[nH]c(cc1CNC(=O)COc1c(cc(cc1)F)F)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C14H15F2N3O3/c1-21-7-11-5-10(18-19-11)6-17-14(20)8-22-13-3-2-9(15)4-12(13)16/h2-5H,6-8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: RGTQZKVFANKEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.296771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90156317
• LogD (pH = 7.4): 0.9015511
• Log P: 0.901602
• 摩尔折射率: 74.9799 cm^3
• 极化性: 28.045612 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: 0.88
• LOG S: -2.22
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7