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

• ChemBase编号: 511889
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(onc1C)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H23N5O/c1-11-9-17-13(3)16(18-11)21-7-5-20(6-8-21)10-15-12(2)19-22-14(15)4/h9H,5-8,10H2,1-4H3
• InChIKey: GFNKJZOQPUQTQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6861854
• LogD (pH = 7.4): 0.6397392
• Log P: 0.7702123
• 摩尔折射率: 87.5152 cm^3
• 极化性: 32.31834 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.68
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3