1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 665278
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H20N6O2/c25-18(16-12-17(26-21-16)15-4-2-1-3-5-15)23-9-6-22(7-10-23)8-11-24-14-19-13-20-24/h1-5,12-14H,6-11H2
• InChIKey: JRQXOTIQXFQVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26192072
• LogD (pH = 7.4): 0.95657015
• Log P: 0.97904134
• 摩尔折射率: 109.2301 cm^3
• 极化性: 37.401802 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.52
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5