1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 424573
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(occ1CN1CCN(CCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-2-4-16(5-3-1)18-21-17(13-25-18)12-23-8-6-22(7-9-23)10-11-24-15-19-14-20-24/h1-5,13-15H,6-12H2
• InChIKey: TXCFKQUNUMXBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-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): -0.47391793
• LogD (pH = 7.4): 1.0858754
• Log P: 1.352957
• 摩尔折射率: 118.1061 cm^3
• 极化性: 37.23561 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.22
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6