{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 638691
• 分子式: C17H17ClN2O
• 平均质量: 300.78268
• 单一同位素质量: 300.10294085
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c(Cl)cccc1
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccccc1Cl)CC#C
• InChI: InChI=1S/C17H17ClN2O/c1-4-10-20(11-5-2)12-16-13(3)21-17(19-16)14-8-6-7-9-15(14)18/h1,5-9H,2,10-12H2,3H3
• InChIKey: QLRZNZLXPUHHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8525867
• LogD (pH = 7.4): 3.6916583
• Log P: 3.725715
• 摩尔折射率: 96.5869 cm^3
• 极化性: 33.307213 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.98
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7