4-fluoro-3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 460780
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: C(=O)(c1cc(c(cc1)F)O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)O)F)Cc1cnccn1
• InChI: InChI=1S/C14H14FN3O2/c1-9(6-11-8-16-4-5-17-11)18-14(20)10-2-3-12(15)13(19)7-10/h2-5,7-9,19H,6H2,1H3,(H,18,20)
• InChIKey: RQHDWICTRIQELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-fluoro-3-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• 别名: 4-fluoro-3-hydroxy-N-(1-methyl-2-pyrazin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.7573957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9085078
• LogD (pH = 7.4): 0.75436836
• Log P: 0.9108867
• 摩尔折射率: 71.1252 cm^3
• 极化性: 26.812399 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.72
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4