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

• ChemBase编号: 412606
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(Cc1onc(n1)Cc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C21H24FN3O/c1-2-3-12-25(15-17-8-5-4-6-9-17)16-21-23-20(24-26-21)14-18-10-7-11-19(22)13-18/h4-11,13H,2-3,12,14-16H2,1H3
• InChIKey: DOYQUJFRTHEXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.687136
• LogD (pH = 7.4): 5.1510205
• Log P: 5.346164
• 摩尔折射率: 102.5927 cm^3
• 极化性: 38.60368 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.26
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7