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

• ChemBase编号: 336951
• 分子式: C21H18F2N4O2
• 平均质量: 396.3900264
• 单一同位素质量: 396.13978228
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H18F2N4O2/c1-13-18(24-21(28-13)16-9-8-15(22)10-17(16)23)11-27(2)12-19-25-20(26-29-19)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
• InChIKey: FKCLPSHDQIKRLY-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}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.176352
• LogD (pH = 7.4): 4.624134
• Log P: 4.634244
• 摩尔折射率: 125.4388 cm^3
• 极化性: 39.7274 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6