1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine

• ChemBase编号: 336710
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(occ1CN1CCN(Cc2nc(on2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-14-19-17(21-25-14)12-23-9-7-22(8-10-23)11-16-13-24-18(20-16)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: BUGIAGNTSATZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2582308
• LogD (pH = 7.4): 2.1304421
• Log P: 2.1677802
• 摩尔折射率: 105.1197 cm^3
• 极化性: 36.421215 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.61
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5