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

• ChemBase编号: 556491
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccccc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O3/c1-4-28-20-13-9-8-12-18(20)23-24-19(16(2)29-23)14-27(3)15-21-25-22(26-30-21)17-10-6-5-7-11-17/h5-13H,4,14-15H2,1-3H3
• InChIKey: VJPUFZRMGQYQGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0331707
• LogD (pH = 7.4): 4.4837885
• Log P: 4.494003
• 摩尔折射率: 136.2178 cm^3
• 极化性: 44.739243 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.02
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6