5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase编号: 4711
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c1cc(ccc1OC)n1cnc2ccc(c3n[nH]c(=S)o3)cc12
• Canonical SMILES: COc1ccc(cc1)n1cnc2c1cc(cc2)c1n[nH]c(=S)o1
• InChI: InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
• InChIKey: QBVJMUOTMRYUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,3-benzodiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
• 别名: 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione

登记号

• PubChem SID: 160968143; 99443529
• PubChem CID: 25181321

理论计算性质

JChem

• Acid pKa: 6.4747977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9459472
• LogD (pH = 7.4): 2.311303
• Log P: 2.9347334
• 摩尔折射率: 100.2445 cm^3
• 极化性: 36.39866 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.51
• LOG S: -4.22
• 溶解度: 1.96e-02 g/l

详细说明

DrugBank - DB07058

Drug information: experimental