({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)diethylamine

• ChemBase编号: 468847
• 分子式: C14H18ClN3O
• 平均质量: 279.76522
• 单一同位素质量: 279.11383989
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C14H18ClN3O/c1-3-18(4-2)10-14-16-13(17-19-14)9-11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: MEXLOJUNUBBDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)diethylamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8623847
• LogD (pH = 7.4): 3.295881
• Log P: 3.4738767
• 摩尔折射率: 78.1921 cm^3
• 极化性: 29.395956 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.01
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3