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

• ChemBase编号: 476698
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1c(noc1CN1CCN(C2CCCCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H27ClN4O/c21-17-7-4-6-16(14-17)20-22-19(26-23-20)15-24-10-5-11-25(13-12-24)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2
• InChIKey: LUUDXGZNFZPJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-cyclohexyl-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-cyclohexyl-1,4-diazepane
• 别名: 1-{[3-(3-chlorophenyl)-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): 0.8609887
• LogD (pH = 7.4): 2.1237154
• Log P: 4.4084296
• 摩尔折射率: 116.6894 cm^3
• 极化性: 41.27105 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.87
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4