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

• ChemBase编号: 360881
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1noc(c1)c1ccccc1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-25(14-18-13-19(26-23-18)17-10-6-3-7-11-17)15-21-22-20(24-27-21)12-16-8-4-2-5-9-16/h2-11,13H,12,14-15H2,1H3
• InChIKey: CBUAPKFVNHFREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9168577
• LogD (pH = 7.4): 4.088175
• Log P: 4.090861
• 摩尔折射率: 104.4362 cm^3
• 极化性: 40.373295 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.47
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7