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

• ChemBase编号: 496078
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-20(14-8-3-2-4-9-14)11-15-18-16(19-21-15)12-6-5-7-13(17)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3
• InChIKey: XQDJJXHKFBYSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine
• 别名: N-{[3-(3-chlorophenyl)-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): 1.8283184
• LogD (pH = 7.4): 3.6196394
• Log P: 4.5080323
• 摩尔折射率: 95.7739 cm^3
• 极化性: 33.106907 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.23
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4