2-{2-[(3-fluorophenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 569581
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: c1(c(c2c(OCc3cc(F)ccc3)cccc2)nccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1ccccc1OCc1cccc(c1)F
• InChI: InChI=1S/C20H17FN2O2/c1-22-20(24)17-9-5-11-23-19(17)16-8-2-3-10-18(16)25-13-14-6-4-7-15(21)12-14/h2-12H,13H2,1H3,(H,22,24)
• InChIKey: WIFKPCXCNIOLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-fluorophenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{2-[(3-fluorophenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide
• 别名: 2-{2-[(3-fluorobenzyl)oxy]phenyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.455299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5719066
• LogD (pH = 7.4): 3.572462
• Log P: 3.5724692
• 摩尔折射率: 93.9326 cm^3
• 极化性: 36.815693 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5