ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-2-ylmethyl)amine

• ChemBase编号: 616333
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(noc1CC(C)C)CN(Cc1nc2c(cc1)cccc2)CC
• Canonical SMILES: CCN(Cc1ccc2c(n1)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24N4O/c1-4-23(13-18-21-19(24-22-18)11-14(2)3)12-16-10-9-15-7-5-6-8-17(15)20-16/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: QCGBBTGETJEMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-2-ylmethyl)amine
• IUPAC传统名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-2-ylmethyl)amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(quinolin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0595913
• LogD (pH = 7.4): 4.1685133
• Log P: 4.1700945
• 摩尔折射率: 95.705 cm^3
• 极化性: 37.840042 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.32
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7