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

• ChemBase编号: 443991
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C13H14N4O2S/c1-8-3-4-9-10(5-8)15-13(14-9)20-7-12-16-11(6-18-2)17-19-12/h3-5H,6-7H2,1-2H3,(H,14,15)
• InChIKey: JNAZCWAAHQZSOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.668874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7437303
• LogD (pH = 7.4): 2.7949007
• Log P: 2.7958002
• 摩尔折射率: 78.023 cm^3
• 极化性: 30.393793 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.94
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5