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

• ChemBase编号: 728638
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(nc(on1)CC)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O/c1-2-15-18-16(19-22-15)21-9-3-8-20(10-11-21)12-13-4-6-14(17)7-5-13/h4-7H,2-3,8-12H2,1H3
• InChIKey: RTCUUDNACWEOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(4-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): 1.0006315
• LogD (pH = 7.4): 2.6557715
• Log P: 3.0359564
• 摩尔折射率: 85.8608 cm^3
• 极化性: 31.295816 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4