ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](2-phenylpropyl)amine

• ChemBase编号: 349843
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(noc1C)CN(CC(c1ccccc1)C)CC
• Canonical SMILES: CCN(CC(c1ccccc1)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N3O/c1-4-18(11-15-16-13(3)19-17-15)10-12(2)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: DRENAGPMINYPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5429986
• LogD (pH = 7.4): 2.963568
• Log P: 3.1348283
• 摩尔折射率: 77.756 cm^3
• 极化性: 29.288418 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.8
• LOG S: -2.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6