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

• ChemBase编号: 709961
• 分子式: C20H17F2N5O2
• 平均质量: 397.3780864
• 单一同位素质量: 397.13503125
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccncc1)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H17F2N5O2/c1-12-17(24-20(28-12)15-9-14(21)3-4-16(15)22)10-27(2)11-18-25-19(26-29-18)13-5-7-23-8-6-13/h3-9H,10-11H2,1-2H3
• InChIKey: QWXVFLBRBXUBRM-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-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9457922
• LogD (pH = 7.4): 3.390492
• Log P: 3.4004772
• 摩尔折射率: 123.2819 cm^3
• 极化性: 38.87226 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6