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

• ChemBase编号: 438455
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc(on1)CN(Cc1ccccc1)CCc1ccccc1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-3-7-18(8-4-1)11-14-27(16-19-9-5-2-6-10-19)17-21-25-22(26-28-21)20-15-23-12-13-24-20/h1-10,12-13,15H,11,14,16-17H2
• InChIKey: UICCODLYZKPNCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7377504
• LogD (pH = 7.4): 3.4386687
• Log P: 3.892903
• 摩尔折射率: 119.2493 cm^3
• 极化性: 41.955017 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.25
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8