methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 329777
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(on1)CN(Cc1cc(no1)c1ccccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1nccnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c1-24(11-14-9-15(22-25-14)13-5-3-2-4-6-13)12-17-21-18(23-26-17)16-10-19-7-8-20-16/h2-10H,11-12H2,1H3
• InChIKey: HQISVDKTNFCERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4082556
• LogD (pH = 7.4): 2.2421217
• Log P: 2.2756646
• 摩尔折射率: 105.9654 cm^3
• 极化性: 37.515877 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.95
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6