N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 826334
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H15FN2O3/c1-9(10-3-4-13(19)12(16)7-10)18-15(20)11-5-6-17-14(8-11)21-2/h3-9,19H,1-2H3,(H,18,20)
• InChIKey: HTKDVYWWEXPFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxypyridine-4-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-methoxyisonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.39526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2462854
• LogD (pH = 7.4): 2.2053645
• Log P: 2.2468607
• 摩尔折射率: 75.8816 cm^3
• 极化性: 28.38652 Å^3
• 极化表面积: 71.45 Å^2