N-ethyl-2-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide

• ChemBase编号: 604187
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: C(=O)(c1cc(c2cc(c(cc2)F)C)ncc1)NCC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C15H15FN2O/c1-3-17-15(19)12-6-7-18-14(9-12)11-4-5-13(16)10(2)8-11/h4-9H,3H2,1-2H3,(H,17,19)
• InChIKey: ASLPIYRKCQRJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
• 别名: N-ethyl-2-(4-fluoro-3-methylphenyl)isonicotinamide

理论计算性质

JChem

• 极化性: 28.305807 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.459058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8749983
• LogD (pH = 7.4): 2.8758852
• Log P: 2.8758967
• 摩尔折射率: 72.6466 cm^3

Provided by Chembridge

• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.16