3-({4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 824434
• 分子式: C15H14ClN5O2
• 平均质量: 331.75696
• 单一同位素质量: 331.08360239
• SMILES: c1(nnn(c1)Cc1nc(on1)C)c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1c1nnn(c1)Cc1noc(n1)C)Cl
• InChI: InChI=1S/C15H14ClN5O2/c1-3-6-22-14-5-4-11(16)7-12(14)13-8-21(20-18-13)9-15-17-10(2)23-19-15/h3-5,7-8H,1,6,9H2,2H3
• InChIKey: HLHGJBSFRSCRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-({4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-1,2,3-triazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-({4-[2-(allyloxy)-5-chlorophenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methyl-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): 3.1802495
• LogD (pH = 7.4): 3.1802502
• Log P: 3.1802502
• 摩尔折射率: 97.6934 cm^3
• 极化性: 33.294113 Å^3
• 极化表面积: 78.86 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: 2.19
• LOG S: -3.49
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6