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

• ChemBase编号: 358867
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(on1)CN1CCN(CC(=O)NC(C)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(2)26-22(31)17-29-13-15-30(16-14-29)18-23-27-25(28-32-23)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,24H,13-18H2,1-2H3,(H,26,31)
• InChIKey: TVAMQSTUHBANCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6173632
• LogD (pH = 7.4): 3.427988
• Log P: 3.4594035
• 摩尔折射率: 126.5806 cm^3
• 极化性: 48.322838 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 3.19
• LOG S: -3.09
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7