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

• ChemBase编号: 680266
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(oc(c1CN(CCn1nccc1)CC)C)c1sccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccs1)CCn1cccn1
• InChI: InChI=1S/C16H20N4OS/c1-3-19(9-10-20-8-5-7-17-20)12-14-13(2)21-16(18-14)15-6-4-11-22-15/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: AQJVVWODYZFUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6163663
• LogD (pH = 7.4): 2.2172642
• Log P: 2.5258744
• 摩尔折射率: 109.6701 cm^3
• 极化性: 34.077618 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.96
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6