5-methyl-3-(4-{[4-(5-methylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole

• ChemBase编号: 680233
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nnn(c1)Cc1ccc(c2nc(on2)C)cc1)c1oc(cc1)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1nnc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H15N5O2/c1-11-3-8-16(23-11)15-10-22(21-19-15)9-13-4-6-14(7-5-13)17-18-12(2)24-20-17/h3-8,10H,9H2,1-2H3
• InChIKey: SGNUMKZZWDYTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(4-{[4-(5-methylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(4-{[4-(5-methylfuran-2-yl)-1,2,3-triazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• 别名: 5-methyl-3-(4-{[4-(5-methyl-2-furyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.1783762
• LogD (pH = 7.4): 3.1783764
• Log P: 3.1783764
• 摩尔折射率: 110.7037 cm^3
• 极化性: 34.353447 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.09
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0