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

• ChemBase编号: 333616
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: n1c(noc1CN(CC)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C13H16ClN3O/c1-3-17(4-2)9-12-15-13(16-18-12)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: ZQZLHOOLKHPYBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3635352
• LogD (pH = 7.4): 3.0619678
• Log P: 3.511099
• 摩尔折射率: 84.2569 cm^3
• 极化性: 28.312828 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: 3.2
• LOG S: -2.11
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2