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

• ChemBase编号: 784925
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)Cc1nnc(o1)C
• InChI: InChI=1S/C16H16F2N4O2/c1-9-14(7-22(3)8-15-21-20-10(2)24-15)19-16(23-9)12-5-4-11(17)6-13(12)18/h4-6H,7-8H2,1-3H3
• InChIKey: QZDDQOBGCKUTGP-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)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1085006
• LogD (pH = 7.4): 1.345839
• Log P: 1.3498853
• 摩尔折射率: 94.7779 cm^3
• 极化性: 31.32188 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.81
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5