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

• ChemBase编号: 629842
• 分子式: C17H16F2N2O
• 平均质量: 302.3185464
• 单一同位素质量: 302.12306958
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c(cc(cc1)F)F
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(cc1F)F)CC#C
• InChI: InChI=1S/C17H16F2N2O/c1-4-8-21(9-5-2)11-16-12(3)22-17(20-16)14-7-6-13(18)10-15(14)19/h1,5-7,10H,2,8-9,11H2,3H3
• InChIKey: JDQPEVOUSNYPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.4070742
• 摩尔折射率: 92.2149 cm^3
• 极化性: 30.754314 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5411444
• LogD (pH = 7.4): 3.3736408

Provided by Chembridge

• Log P: 3.65
• LOG S: -3.11
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0