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

• ChemBase编号: 394855
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(noc1CC)CCNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c1-2-21-24-19(25-27-21)12-13-23-20(26)14-17(15-8-4-3-5-9-15)16-10-6-7-11-18(16)22/h3-11,17H,2,12-14H2,1H3,(H,23,26)
• InChIKey: RIALEUKBBQMHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.159649
• LogD (pH = 7.4): 4.159649
• Log P: 4.159649
• 摩尔折射率: 102.0519 cm^3
• 极化性: 38.308784 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8