2-(2,4-difluorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 820479
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(cc(ccc1OCC(=O)NC(Cc1nccnc1)C)F)F
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N3O2/c1-10(6-12-8-18-4-5-19-12)20-15(21)9-22-14-3-2-11(16)7-13(14)17/h2-5,7-8,10H,6,9H2,1H3,(H,20,21)
• InChIKey: ATQKAEDXARLATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[1-methyl-2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.069391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0198787
• LogD (pH = 7.4): 1.0198822
• Log P: 1.0198832
• 摩尔折射率: 74.6523 cm^3
• 极化性: 28.67403 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.47
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6