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

• ChemBase编号: 689765
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1c(onc1CCC)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O/c1-2-4-17-20-18(24-21-17)14-23-10-3-9-22(11-12-23)13-15-5-7-16(19)8-6-15/h5-8H,2-4,9-14H2,1H3
• InChIKey: FBVXMEQHOBEBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(3-propyl-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): 0.84700376
• LogD (pH = 7.4): 2.6128287
• Log P: 3.246421
• 摩尔折射率: 94.1406 cm^3
• 极化性: 35.348663 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: 2.96
• LOG S: -1.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4