2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

• ChemBase编号: 235005
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: n1c(onc1c1ccccc1)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1onc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-14(11-12-7-3-1-4-8-12)16-18-15(19-20-16)13-9-5-2-6-10-13/h1-10,14H,11,17H2
• InChIKey: GVHZOOKPKNWNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
• IUPAC传统名: 2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
• 别名: 2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

登记号

• MDL号: MFCD06357812
• PubChem SID: 164290915
• PubChem CID: 3474783

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8001531
• LogD (pH = 7.4): 3.3534539
• Log P: 3.6223383
• 摩尔折射率: 88.9985 cm^3
• 极化性: 30.456543 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 236 - 238°C
• 疏水性(logP): 2.421

产品相关信息

• 纯度: 95%