ethyl 2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-1,3-oxazole-4-carboxylate

• ChemBase编号: 407977
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: n1c(coc1N(Cc1cn(nc1)c1ccc(cc1)F)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O3/c1-3-24-16(23)15-11-25-17(20-15)21(2)9-12-8-19-22(10-12)14-6-4-13(18)5-7-14/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: LHZJDPKOLBNGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4065285
• LogD (pH = 7.4): 3.4065595
• Log P: 3.20656
• 摩尔折射率: 90.2619 cm^3
• 极化性: 33.79747 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7