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

• ChemBase编号: 731771
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1C)c1ccc(Cn2nnc(c2)C2COCC2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C16H17N5O2/c1-11-17-16(19-23-11)13-4-2-12(3-5-13)8-21-9-15(18-20-21)14-6-7-22-10-14/h2-5,9,14H,6-8,10H2,1H3
• InChIKey: MBJQIAZKSOSDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.152865
• LogD (pH = 7.4): 2.1528683
• Log P: 2.1528683
• 摩尔折射率: 106.9861 cm^3
• 极化性: 32.03475 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.46
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4