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

• ChemBase编号: 380354
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H24F2N4O/c23-19-8-3-1-6-17(19)14-21-25-22(29-26-21)16-28-11-5-10-27(12-13-28)15-18-7-2-4-9-20(18)24/h1-4,6-9H,5,10-16H2
• InChIKey: HDGQEIFBOLUEOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9017668
• LogD (pH = 7.4): 3.626873
• Log P: 4.1303
• 摩尔折射率: 109.851 cm^3
• 极化性: 40.929924 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.62
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6