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

• ChemBase编号: 669638
• 分子式: C24H22FN3O
• 平均质量: 387.4493832
• 单一同位素质量: 387.17469056
• SMILES: c1(nc(on1)CN(Cc1ccc(F)cc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H22FN3O/c1-28(16-18-12-14-21(25)15-13-18)17-22-26-24(27-29-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3
• InChIKey: VKSATPZZMXJLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9696636
• LogD (pH = 7.4): 5.7480755
• Log P: 5.776741
• 摩尔折射率: 113.3886 cm^3
• 极化性: 42.665974 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: 4.51
• LOG S: -4.77
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7