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

• ChemBase编号: 695705
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CCNc1nc(c2cc(OC)ccc2)cnn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-27-16-9-5-8-15(12-16)17-13-22-25-20(23-17)21-11-10-18-24-19(26-28-18)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,21,23,25)
• InChIKey: WOMLHFFIISJJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-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: 13.651001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1542838
• LogD (pH = 7.4): 3.1543891
• Log P: 3.1543908
• 摩尔折射率: 118.619 cm^3
• 极化性: 40.849995 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.86
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6