3-propyl-5-[4-(1,2,3-thiadiazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole

• ChemBase编号: 694826
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1c(onc1CCC)COc1ccc(c2nnsc2)cc1
• Canonical SMILES: CCCc1noc(n1)COc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C14H14N4O2S/c1-2-3-13-15-14(20-17-13)8-19-11-6-4-10(5-7-11)12-9-21-18-16-12/h4-7,9H,2-3,8H2,1H3
• InChIKey: AJWCETGCTYLETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-5-[4-(1,2,3-thiadiazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-propyl-5-[4-(1,2,3-thiadiazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• 别名: 3-propyl-5-{[4-(1,2,3-thiadiazol-4-yl)phenoxy]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): 3.4352715
• LogD (pH = 7.4): 3.435272
• Log P: 3.435272
• 摩尔折射率: 79.9914 cm^3
• 极化性: 30.886599 Å^3
• 极化表面积: 73.93 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: 2.68
• LOG S: -3.69
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6