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

• ChemBase编号: 528183
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-21(14-8-3-2-4-9-14)12-17-19-16(20-22-17)11-13-7-5-6-10-15(13)18/h5-7,10,14H,2-4,8-9,11-12H2,1H3
• InChIKey: OAZMNKQIIQXHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2797098
• LogD (pH = 7.4): 3.9919262
• Log P: 4.47081
• 摩尔折射率: 89.7091 cm^3
• 极化性: 34.186993 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.15
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5