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

• ChemBase编号: 328418
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(nc(on1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C24H24N6O/c1-3-7-19(8-4-1)23(20-9-5-2-6-10-20)30-15-13-29(14-16-30)18-22-27-24(28-31-22)21-17-25-11-12-26-21/h1-12,17,23H,13-16,18H2
• InChIKey: CFJNZKPXAICSDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3282725
• LogD (pH = 7.4): 3.0366046
• Log P: 3.5066557
• 摩尔折射率: 130.2146 cm^3
• 极化性: 46.507713 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: 7
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.76
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6