2-(3-fluoro-4-methoxyphenyl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 660292
• 分子式: C14H13FN2O2
• 平均质量: 260.2636232
• 单一同位素质量: 260.09610589
• SMILES: C(=O)(c1cc(c2cc(c(cc2)OC)F)ncc1)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C14H13FN2O2/c1-16-14(18)10-5-6-17-12(8-10)9-3-4-13(19-2)11(15)7-9/h3-8H,1-2H3,(H,16,18)
• InChIKey: WPKBXFUKPKEBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-(3-fluoro-4-methoxyphenyl)-N-methylpyridine-4-carboxamide
• 别名: 2-(3-fluoro-4-methoxyphenyl)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.3608675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8472059
• LogD (pH = 7.4): 1.8479861
• Log P: 1.8479961
• 摩尔折射率: 69.32 cm^3
• 极化性: 27.22365 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3