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

• ChemBase编号: 662593
• 分子式: C18H19F2N5O2
• 平均质量: 375.3725664
• 单一同位素质量: 375.15068131
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C)F
• InChI: InChI=1S/C18H19F2N5O2/c1-11-17(23-27-22-11)25-7-5-24(6-8-25)10-16-12(2)26-18(21-16)14-9-13(19)3-4-15(14)20/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: KJFJOHUVRBNISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[2-(2,5-difluorophenyl)-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): 1.8979725
• LogD (pH = 7.4): 2.484509
• Log P: 2.500654
• 摩尔折射率: 107.2962 cm^3
• 极化性: 35.42615 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: 2.45
• LOG S: -3.77
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4