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

• ChemBase编号: 754946
• 分子式: C15H17FN4O4
• 平均质量: 336.3182832
• 单一同位素质量: 336.12338326
• SMILES: n1c(noc1COC)CNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O4/c1-23-9-14-19-12(20-24-14)8-18-13(21)6-7-17-15(22)10-2-4-11(16)5-3-10/h2-5H,6-9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: PUKPMXPZLAGMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.861561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28715712
• LogD (pH = 7.4): 0.28714383
• Log P: 0.28715754
• 摩尔折射率: 83.3859 cm^3
• 极化性: 30.695616 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8