3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(morpholin-4-yl)butan-2-yl]propanamide

• ChemBase编号: 590176
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(nc(on1)CCC(=O)NC(CCN1CCOCC1)C)c1c(F)cccc1
• Canonical SMILES: CC(NC(=O)CCc1onc(n1)c1ccccc1F)CCN1CCOCC1
• InChI: InChI=1S/C19H25FN4O3/c1-14(8-9-24-10-12-26-13-11-24)21-17(25)6-7-18-22-19(23-27-18)15-4-2-3-5-16(15)20/h2-5,14H,6-13H2,1H3,(H,21,25)
• InChIKey: AXTPQUZUQCIRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(morpholin-4-yl)butan-2-yl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(morpholin-4-yl)butan-2-yl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methyl-3-morpholin-4-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.758733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2631746
• LogD (pH = 7.4): 1.7348322
• Log P: 1.9346862
• 摩尔折射率: 110.7323 cm^3
• 极化性: 38.38032 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8