2-(5-fluoro-2-methylphenyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 683092
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c1(nc(cs1)CNC(=O)Cc1c(ccc(c1)F)C)c1nccnc1
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H15FN4OS/c1-11-2-3-13(18)6-12(11)7-16(23)21-8-14-10-24-17(22-14)15-9-19-4-5-20-15/h2-6,9-10H,7-8H2,1H3,(H,21,23)
• InChIKey: FKYODHHAPNFNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1238637
• LogD (pH = 7.4): 2.1238635
• Log P: 2.1238644
• 摩尔折射率: 99.0567 cm^3
• 极化性: 34.38342 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5