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

• ChemBase编号: 729033
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C14H18FN3O/c1-3-18(4-2)10-14-16-13(17-19-14)9-11-6-5-7-12(15)8-11/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: POLHJOMFIIBYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4447113
• LogD (pH = 7.4): 2.878505
• Log P: 3.0566595
• 摩尔折射率: 73.6037 cm^3
• 极化性: 27.195896 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: 2.37
• LOG S: -1.97
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3