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

• ChemBase编号: 860935
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1C)CN(Cc1cc(no1)c1ccccc1)CC
• Canonical SMILES: CCN(Cc1onc(c1)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-3-20(11-16-17-12(2)21-19-16)10-14-9-15(18-22-14)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: IXENUGQEHZHXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6159644
• LogD (pH = 7.4): 2.858371
• Log P: 2.8625302
• 摩尔折射率: 84.6131 cm^3
• 极化性: 32.61262 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.94
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6