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

• ChemBase编号: 632123
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1cscc1
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cscc1)CC#C
• InChI: InChI=1S/C15H16N2OS/c1-4-7-17(8-5-2)10-14-12(3)18-15(16-14)13-6-9-19-11-13/h1,5-6,9,11H,2,7-8,10H2,3H3
• InChIKey: SBAHLKYBFIENDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[5-methyl-2-(3-thienyl)-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): 2.0254354
• LogD (pH = 7.4): 2.8677447
• Log P: 2.9021122
• 摩尔折射率: 88.8879 cm^3
• 极化性: 30.0897 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: 3.26
• LOG S: -2.48
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7