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

• ChemBase编号: 416188
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O2/c1-20(14-5-7-21-8-6-14)11-16-18-15(19-22-16)10-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: ACOOOVUGPLTBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyloxan-4-amine
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyloxan-4-amine
• 别名: N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39181176
• LogD (pH = 7.4): 1.9796263
• Log P: 2.271321
• 摩尔折射率: 82.582 cm^3
• 极化性: 30.86914 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5