N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide

• ChemBase编号: 565364
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)C(NC(=O)COc1cnccc1)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)COc1cccnc1
• InChI: InChI=1S/C17H18FN3O3/c1-11-8-13(18)5-6-15(11)21-17(23)12(2)20-16(22)10-24-14-4-3-7-19-9-14/h3-9,12H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: TUKQQRXURNFLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[2-(pyridin-3-yloxy)acetamido]propanamide
• 别名: N~1~-(4-fluoro-2-methylphenyl)-N~2~-[(pyridin-3-yloxy)acetyl]alaninamide

理论计算性质

JChem

• Acid pKa: 11.305243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5641276
• LogD (pH = 7.4): 1.6288353
• Log P: 1.6297916
• 摩尔折射率: 87.2812 cm^3
• 极化性: 32.800034 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6