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

• ChemBase编号: 527364
• 分子式: C16H18N2OS2
• 平均质量: 318.45692
• 单一同位素质量: 318.08605521
• SMILES: n1c(c(oc1c1sccc1)C)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H18N2OS2/c1-11(14-6-4-8-20-14)18(3)10-13-12(2)19-16(17-13)15-7-5-9-21-15/h4-9,11H,10H2,1-3H3
• InChIKey: SWISKZFSWMEBGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.965813
• LogD (pH = 7.4): 3.6179147
• Log P: 3.9934149
• 摩尔折射率: 97.8504 cm^3
• 极化性: 34.15568 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.66
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5