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

• ChemBase编号: 725403
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN4O/c1-17-7-2-5-10-20(17)27-12-6-11-26(13-14-27)16-22-24-21(25-28-22)15-18-8-3-4-9-19(18)23/h2-5,7-10H,6,11-16H2,1H3
• InChIKey: OUPJVYVOJXKWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2114434
• LogD (pH = 7.4): 4.5985208
• Log P: 4.7535596
• 摩尔折射率: 110.5617 cm^3
• 极化性: 40.78968 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.21
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5