5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 386167
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: n1c(noc1CCc1c(ncs1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ncsc1CCc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C15H13N5OS/c1-9-13(22-8-18-9)4-5-14-19-15(20-21-14)10-2-3-11-12(6-10)17-7-16-11/h2-3,6-8H,4-5H2,1H3,(H,16,17)
• InChIKey: QWNNGCOXAITIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.515182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5519922
• LogD (pH = 7.4): 2.8038151
• Log P: 2.8085938
• 摩尔折射率: 94.4973 cm^3
• 极化性: 32.684937 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.44
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4