{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 518567
• 分子式: C22H20F2N4O
• 平均质量: 394.4172064
• 单一同位素质量: 394.16051772
• SMILES: n1c(oc(c1CN(Cc1ccc(n2nccc2)cc1)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H20F2N4O/c1-15-21(26-22(29-15)17-10-18(23)12-19(24)11-17)14-27(2)13-16-4-6-20(7-5-16)28-9-3-8-25-28/h3-12H,13-14H2,1-2H3
• InChIKey: CSUYDZJVQLGZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.32
• 极化表面积: 47.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3780708
• LogD (pH = 7.4): 3.964737
• Log P: 4.258033
• 摩尔折射率: 118.4463 cm^3
• 极化性: 41.37257 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6