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

• ChemBase编号: 444168
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(oc(c1CN1CCN(c2nonc2C)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-11-15(19-24-18-11)21-7-5-20(6-8-21)10-13-12(2)23-16(17-13)14-4-3-9-22-14/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: DYZWBTUIFSSUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[2-(2-furyl)-5-methyl-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): 0.71763724
• LogD (pH = 7.4): 1.2614294
• Log P: 1.2754968
• 摩尔折射率: 99.2543 cm^3
• 极化性: 32.89793 Å^3
• 极化表面积: 84.57 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.16
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 4