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

• ChemBase编号: 545058
• 分子式: C14H11N5OS
• 平均质量: 297.33504
• 单一同位素质量: 297.068431
• SMILES: n1c(noc1Cc1nc(sc1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1scc(n1)Cc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H11N5OS/c1-8-17-10(6-21-8)5-13-18-14(19-20-13)9-2-3-11-12(4-9)16-7-15-11/h2-4,6-7H,5H2,1H3,(H,15,16)
• InChIKey: KASJQGWCLVCFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.38249
• LogD (pH = 7.4): 2.6342323
• Log P: 2.6390095
• 摩尔折射率: 89.4354 cm^3
• 极化性: 30.924917 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.16
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3