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

• ChemBase编号: 843313
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(nnc(o1)CC)CN(CCC(c1ccccc1)C)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)CCC(c1ccccc1)C
• InChI: InChI=1S/C17H25N3O/c1-4-16-18-19-17(21-16)13-20(5-2)12-11-14(3)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
• InChIKey: RCTKEJTYAXRBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7785265
• LogD (pH = 7.4): 2.463048
• Log P: 2.8943794
• 摩尔折射率: 87.1867 cm^3
• 极化性: 32.97525 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.56
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8