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

• ChemBase编号: 512875
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2nonc2C)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-5-15(25-11)17-18-14(13(3)23-17)10-21-6-8-22(9-7-21)16-12(2)19-24-20-16/h4-5H,6-10H2,1-3H3
• InChIKey: LEZZJRJQSKQMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0905902
• LogD (pH = 7.4): 2.6246362
• Log P: 2.638259
• 摩尔折射率: 108.8096 cm^3
• 极化性: 36.435207 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.71
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4