ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 492520
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: n1c(scc1)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1nccs1)CC
• InChI: InChI=1S/C16H20N2OS/c1-3-10-19-15-8-6-5-7-14(15)12-18(4-2)13-16-17-9-11-20-16/h3,5-9,11H,1,4,10,12-13H2,2H3
• InChIKey: FDHQCAXIUJOVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-[2-(allyloxy)benzyl]-N-(1,3-thiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3093786
• LogD (pH = 7.4): 3.2556148
• Log P: 3.3014615
• 摩尔折射率: 84.1232 cm^3
• 极化性: 32.54658 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.12
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8