[1-(4-chlorophenyl)propan-2-yl][1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase编号: 419430
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: n1c(onc1CC)C(NC(Cc1ccc(Cl)cc1)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(Cc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C15H20ClN3O/c1-4-14-18-15(20-19-14)11(3)17-10(2)9-12-5-7-13(16)8-6-12/h5-8,10-11,17H,4,9H2,1-3H3
• InChIKey: DFIUWZSFFNEWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-chlorophenyl)propan-2-yl][1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC传统名: [1-(4-chlorophenyl)propan-2-yl][1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• 别名: 1-(4-chlorophenyl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208101
• LogD (pH = 7.4): 3.8191094
• Log P: 4.144336
• 摩尔折射率: 81.5855 cm^3
• 极化性: 31.154585 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.97
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6