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

• ChemBase编号: 337827
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nc(on1)CCC(=O)NC(Cc1ccncc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(NC(Cc1ccncc1)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-13(12-14-8-10-21-11-9-14)22-17(25)6-7-18-23-19(24-26-18)15-4-2-3-5-16(15)20/h2-5,8-11,13H,6-7,12H2,1H3,(H,22,25)
• InChIKey: JVDCXSIUBGSPJJ-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-[1-(pyridin-4-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methyl-2-pyridin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.457139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8025665
• LogD (pH = 7.4): 2.917981
• Log P: 2.919728
• 摩尔折射率: 105.984 cm^3
• 极化性: 36.350323 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.59
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7