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

• ChemBase编号: 473373
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c(onc1CC)C(NC(Cc1ccc(cc1)C)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(Cc1ccc(cc1)C)C)C
• InChI: InChI=1S/C16H23N3O/c1-5-15-18-16(20-19-15)13(4)17-12(3)10-14-8-6-11(2)7-9-14/h6-9,12-13,17H,5,10H2,1-4H3
• InChIKey: CROOVDAOKHVUTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0954378
• LogD (pH = 7.4): 3.7272394
• Log P: 4.079955
• 摩尔折射率: 81.8219 cm^3
• 极化性: 31.0529 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: 2.87
• LOG S: -2.64
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6