2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 337832
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O2/c1-14(2)21-18(26)12-24-6-8-25(9-7-24)13-19-22-17(23-27-19)11-15-4-3-5-16(20)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: KJRDJRCLPDMAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-isopropylacetamide
• 别名: 2-(4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.779055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0654019
• LogD (pH = 7.4): 1.8807293
• Log P: 1.9125651
• 摩尔折射率: 102.1275 cm^3
• 极化性: 38.437454 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.75
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6