5-(5-methylfuran-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 514178
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(noc1CCNc1nc(c2oc(cc2)C)cnn1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c1-12-7-8-15(25-12)14-11-20-23-18(21-14)19-10-9-16-22-17(24-26-16)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,21,23)
• InChIKey: HMIHJMAGKHEYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(5-methyl-2-furyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.509787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5625906
• LogD (pH = 7.4): 2.5625956
• Log P: 2.562596
• 摩尔折射率: 109.6964 cm^3
• 极化性: 36.976643 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.09
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6