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

• ChemBase编号: 487539
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1CN(Cc1nc(oc1)c1ccccc1)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-4-22(11-16-20-17(13(2)3)21-24-16)10-15-12-23-18(19-15)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: RZLQDDDSYZPURN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6028898
• LogD (pH = 7.4): 3.871096
• Log P: 3.8758538
• 摩尔折射率: 103.0196 cm^3
• 极化性: 35.618565 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: 3.39
• LOG S: -3.47
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7