({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 476969
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1ccncn1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H16FN5O/c1-22(9-13-6-7-18-11-19-13)10-16-20-15(21-23-16)8-12-4-2-3-5-14(12)17/h2-7,11H,8-10H2,1H3
• InChIKey: GAFNXEYFZPPNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1536973
• LogD (pH = 7.4): 2.2272916
• Log P: 2.2283154
• 摩尔折射率: 84.8612 cm^3
• 极化性: 31.340302 Å^3
• 极化表面积: 67.94 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: 0.62
• LOG S: -1.33
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6