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

• ChemBase编号: 375535
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(oc(c1CN(Cc1nonc1C)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C14H16N4O2S/c1-9-11(17-20-16-9)7-18(3)8-12-10(2)19-14(15-12)13-5-4-6-21-13/h4-6H,7-8H2,1-3H3
• InChIKey: JNVPUSDNFTYCHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1889852
• LogD (pH = 7.4): 1.4608009
• Log P: 1.4656459
• 摩尔折射率: 90.9816 cm^3
• 极化性: 30.5845 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -1.92
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5