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

• ChemBase编号: 700504
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(onc1CNC(=O)CC1N(Cc2ncccc2)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-12(2)18-22-15(23-27-18)10-21-16(25)9-14-17(26)20-7-8-24(14)11-13-5-3-4-6-19-13/h3-6,12,14H,7-11H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: SNKVCNVQAUQIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.573119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22722037
• LogD (pH = 7.4): 0.3663914
• Log P: 0.36849248
• 摩尔折射率: 98.3858 cm^3
• 极化性: 37.59015 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: -1.61
• LOG S: -0.55
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7