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

• ChemBase编号: 410075
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(onc1C(C)C)C(NC(Cc1ccc(cc1)C)C)C
• Canonical SMILES: CC(NC(c1onc(n1)C(C)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H25N3O/c1-11(2)16-19-17(21-20-16)14(5)18-13(4)10-15-8-6-12(3)7-9-15/h6-9,11,13-14,18H,10H2,1-5H3
• InChIKey: DESUOOVDXCMDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methylphenyl)propan-2-yl]({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: [1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl][1-(4-methylphenyl)propan-2-yl]amine
• 别名: N-[1-(3-isopropyl-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): 2.634643
• LogD (pH = 7.4): 4.265388
• Log P: 4.6166167
• 摩尔折射率: 86.3964 cm^3
• 极化性: 32.895874 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: 3.27
• LOG S: -3.08
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6