N-ethyl-3-[(2-fluorophenyl)formamido]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 412772
• 分子式: C17H21FN4O4
• 平均质量: 364.3714432
• 单一同位素质量: 364.15468339
• SMILES: n1c(onc1COC)CN(C(=O)CCNC(=O)c1c(F)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCNC(=O)c1ccccc1F)CC
• InChI: InChI=1S/C17H21FN4O4/c1-3-22(10-15-20-14(11-25-2)21-26-15)16(23)8-9-19-17(24)12-6-4-5-7-13(12)18/h4-7H,3,8-11H2,1-2H3,(H,19,24)
• InChIKey: ONPUJSREFZAJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-ethyl-3-[(2-fluorophenyl)formamido]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-[3-(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-3-oxopropyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87252843
• LogD (pH = 7.4): 0.87252796
• Log P: 0.8725285
• 摩尔折射率: 93.0312 cm^3
• 极化性: 34.33373 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9