N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide

• ChemBase编号: 605035
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: c1(nonc1C)CC(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(Cc1nonc1C)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C15H17FN4O3/c1-8-6-11(16)4-5-12(8)18-15(22)10(3)17-14(21)7-13-9(2)19-23-20-13/h4-6,10H,7H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: QZLSGCJAQIHPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]propanamide
• 别名: N~1~-(4-fluoro-2-methylphenyl)-N~2~-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]alaninamide

理论计算性质

Provided by Chembridge

• LOG S: -2.24
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.82

JChem

• 摩尔折射率: 82.788 cm^3
• 极化性: 29.994228 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.34577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2709656
• LogD (pH = 7.4): 1.2709225
• Log P: 1.270966