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

• ChemBase编号: 593695
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H29ClN4O/c22-19-10-5-4-7-17(19)15-20-23-21(27-24-20)16-25-11-6-12-26(14-13-25)18-8-2-1-3-9-18/h4-5,7,10,18H,1-3,6,8-9,11-16H2
• InChIKey: JNBKUOZLVRWSEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8309375
• LogD (pH = 7.4): 2.0851727
• Log P: 4.371207
• 摩尔折射率: 110.6246 cm^3
• 极化性: 42.348087 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: 4.31
• LOG S: -2.77
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5