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

• ChemBase编号: 384692
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H29FN4O/c22-18-7-4-6-17(14-18)15-20-23-21(27-24-20)16-25-10-5-11-26(13-12-25)19-8-2-1-3-9-19/h4,6-7,14,19H,1-3,5,8-13,15-16H2
• InChIKey: DMKPDBCMNUFCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[3-(3-fluorobenzyl)-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): 0.41354662
• LogD (pH = 7.4): 1.6678189
• Log P: 3.95399
• 摩尔折射率: 106.0362 cm^3
• 极化性: 40.139313 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -2.68
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5