4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 493474
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H19FN4O2/c17-14-5-2-1-4-13(14)10-15-18-16(23-19-15)11-20-6-3-7-21(12-22)9-8-20/h1-2,4-5,12H,3,6-11H2
• InChIKey: CYJDHOYFLBYDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93761015
• LogD (pH = 7.4): 1.4995766
• Log P: 1.5144975
• 摩尔折射率: 84.8027 cm^3
• 极化性: 31.416779 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: 0.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4