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

• ChemBase编号: 604291
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(nc(on1)CN1CCN(c2nc(cnc2C)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H28N6O/c1-19-17-27-20(2)26(28-19)32-15-13-31(14-16-32)18-23-29-25(30-33-23)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,24H,13-16,18H2,1-2H3
• InChIKey: BFJNZLDQUZGCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9600194
• LogD (pH = 7.4): 4.281713
• Log P: 4.2878323
• 摩尔折射率: 130.2909 cm^3
• 极化性: 48.85195 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.26
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6