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

• ChemBase编号: 490758
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: n1c(oc(c1CN1CCN(c2nc(cnc2C)C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H23F2N5O/c1-13-11-24-14(2)20(25-13)28-6-4-27(5-7-28)12-19-15(3)29-21(26-19)16-8-17(22)10-18(23)9-16/h8-11H,4-7,12H2,1-3H3
• InChIKey: XUFXXXIUQVVCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6484934
• LogD (pH = 7.4): 2.5655375
• Log P: 2.607834
• 摩尔折射率: 117.2033 cm^3
• 极化性: 40.18533 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.99
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4