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

• ChemBase编号: 490102
• 分子式: C22H20F2N4O
• 平均质量: 394.4172064
• 单一同位素质量: 394.16051772
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nccc2)ccc1)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H20F2N4O/c1-15-21(26-22(29-15)19-12-17(23)7-8-20(19)24)14-27(2)13-16-5-3-6-18(11-16)28-10-4-9-25-28/h3-12H,13-14H2,1-2H3
• InChIKey: RATNTNGUXMPASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2324433
• LogD (pH = 7.4): 3.883776
• Log P: 4.258033
• 摩尔折射率: 118.4463 cm^3
• 极化性: 41.378414 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6