3-(2-fluorophenyl)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide

• ChemBase编号: 828783
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: n1c(onc1CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C20H20FN3O3/c21-17-9-5-4-8-15(17)16(14-6-2-1-3-7-14)12-19(26)22-11-10-18-23-20(13-25)27-24-18/h1-9,16,25H,10-13H2,(H,22,26)
• InChIKey: NAIKPTFGCOFURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.70823
• LogD (pH = 7.4): 2.7082283
• Log P: 2.70823
• 摩尔折射率: 99.1272 cm^3
• 极化性: 37.196964 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8