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

• ChemBase编号: 123568
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: n1c(noc1CC(c1ccccc1)N)c1ccccc1.Cl
• Canonical SMILES: NC(c1ccccc1)Cc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C16H15N3O.ClH/c17-14(12-7-3-1-4-8-12)11-15-18-16(19-20-15)13-9-5-2-6-10-13;/h1-10,14H,11,17H2;1H
• InChIKey: NCADLRROAGRQAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217921
• PubChem CID: 51051889

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3548167
• LogD (pH = 7.4): 1.7082998
• Log P: 3.4248178
• 摩尔折射率: 88.8678 cm^3
• 极化性: 30.452791 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

产品相关信息

• 成盐信息: HCl