N-ethyl-2-(5-fluoro-2-methoxyphenyl)pyridine-4-carboxamide

• ChemBase编号: 634021
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(c2cc(C(=O)NCC)ccn2)c(ccc(c1)F)OC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1cc(F)ccc1OC
• InChI: InChI=1S/C15H15FN2O2/c1-3-17-15(19)10-6-7-18-13(8-10)12-9-11(16)4-5-14(12)20-2/h4-9H,3H2,1-2H3,(H,17,19)
• InChIKey: LGHYNZFSPSJABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(5-fluoro-2-methoxyphenyl)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-(5-fluoro-2-methoxyphenyl)pyridine-4-carboxamide
• 别名: N-ethyl-2-(5-fluoro-2-methoxyphenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.392667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.204694
• LogD (pH = 7.4): 2.2048028
• Log P: 2.204804
• 摩尔折射率: 74.0686 cm^3
• 极化性: 29.068344 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4