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

• ChemBase编号: 404940
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C23H27FN4O/c24-21-10-5-4-9-20(21)17-27-13-6-14-28(16-15-27)18-23-25-22(26-29-23)12-11-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2
• InChIKey: ZAVSPXDNDUNYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-fluorobenzyl)-4-{[3-(2-phenylethyl)-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): 2.1695838
• LogD (pH = 7.4): 3.8963647
• Log P: 4.4035687
• 摩尔折射率: 114.2356 cm^3
• 极化性: 43.0116 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7