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

• ChemBase编号: 461365
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(occ1CN1CCN(Cc2nc(on2)C)CC1)C(C)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-11(2)15-17-13(10-21-15)8-19-4-6-20(7-5-19)9-14-16-12(3)22-18-14/h10-11H,4-9H2,1-3H3
• InChIKey: PXGBTUJYGLMIQP-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-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9567213
• LogD (pH = 7.4): 1.4962054
• Log P: 1.5100719
• 摩尔折射率: 83.6602 cm^3
• 极化性: 31.625366 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: -0.21
• LOG S: -0.24
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5