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

• ChemBase编号: 525838
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1c(noc1CNC(C(=O)NC1CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c1-11(17(23)20-14-4-2-3-5-14)19-10-15-21-16(22-24-15)12-6-8-13(18)9-7-12/h6-9,11,14,19H,2-5,10H2,1H3,(H,20,23)
• InChIKey: WWCGDAUIKAMZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0283363
• LogD (pH = 7.4): 2.7318828
• Log P: 2.7549694
• 摩尔折射率: 98.5872 cm^3
• 极化性: 33.980717 Å^3
• 极化表面积: 80.05 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6