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

• ChemBase编号: 590068
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: n1c(oc(c1CN(Cc1nonc1C)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H16F2N4O2/c1-9-14(21-24-20-9)7-22(3)8-15-10(2)23-16(19-15)11-4-12(17)6-13(18)5-11/h4-6H,7-8H2,1-3H3
• InChIKey: OQPWIXZKMDONEX-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-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6874063
• LogD (pH = 7.4): 1.9688226
• Log P: 1.9739017
• 摩尔折射率: 94.5245 cm^3
• 极化性: 31.3236 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: 2.29
• LOG S: -2.75
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5