3-(2-fluorophenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 714627
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1nc(oc1CNC(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C19H18FN3O2/c1-13-22-23-19(25-13)12-21-18(24)11-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)20/h2-10,16H,11-12H2,1H3,(H,21,24)
• InChIKey: QGRAZMOBFOGFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.114876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9379652
• LogD (pH = 7.4): 1.9379579
• Log P: 1.9379653
• 摩尔折射率: 92.8514 cm^3
• 极化性: 34.636868 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.71
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6