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

• ChemBase编号: 704739
• 分子式: C17H17FN2O
• 平均质量: 284.3280832
• 单一同位素质量: 284.13249139
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(cc1)F)CC#C
• InChI: InChI=1S/C17H17FN2O/c1-4-10-20(11-5-2)12-16-13(3)21-17(19-16)14-6-8-15(18)9-7-14/h1,5-9H,2,10-12H2,3H3
• InChIKey: MZCSVGVUQQCRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(4-fluorophenyl)-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): 2.3782718
• LogD (pH = 7.4): 3.229168
• Log P: 3.2643723
• 摩尔折射率: 91.9985 cm^3
• 极化性: 31.069818 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: 3.51
• LOG S: -2.98
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7