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

• ChemBase编号: 575045
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1ccccc1)CN1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H25FN4O/c23-20-9-4-8-19(14-20)16-26-10-5-11-27(13-12-26)17-22-24-21(25-28-22)15-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-17H2
• InChIKey: DGGSIZYBWDQBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6032962
• LogD (pH = 7.4): 3.3652687
• Log P: 3.9833293
• 摩尔折射率: 109.6346 cm^3
• 极化性: 41.244526 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: 3.47
• LOG S: -2.5
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6