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

• ChemBase编号: 382676
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1onc(n1)Cc1ccccc1F)C)c1ccncn1
• InChI: InChI=1S/C17H18FN5O/c1-12(15-7-8-19-11-20-15)23(2)10-17-21-16(22-24-17)9-13-5-3-4-6-14(13)18/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: QJCGTUZYPOVVEB-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6262064
• LogD (pH = 7.4): 2.7509644
• Log P: 2.7528112
• 摩尔折射率: 89.3551 cm^3
• 极化性: 33.172688 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: 0.93
• LOG S: -1.84
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6