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

• ChemBase编号: 860866
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3O/c1-3-15-7-9-16(10-8-15)13-24(2)14-20-22-19(23-25-20)12-17-5-4-6-18(21)11-17/h4-11H,3,12-14H2,1-2H3
• InChIKey: FOXSYIQCANFADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9100285
• LogD (pH = 7.4): 4.9446597
• Log P: 5.0029783
• 摩尔折射率: 98.3613 cm^3
• 极化性: 36.685127 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.87
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6