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

• ChemBase编号: 583575
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1c(noc1Cc1sc(nc1C)C)c1ccncc1
• Canonical SMILES: Cc1nc(c(s1)Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C13H12N4OS/c1-8-11(19-9(2)15-8)7-12-16-13(17-18-12)10-3-5-14-6-4-10/h3-6H,7H2,1-2H3
• InChIKey: PUZZCUANOGQKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.092646
• LogD (pH = 7.4): 2.0957925
• Log P: 2.0958328
• 摩尔折射率: 83.1156 cm^3
• 极化性: 27.49374 Å^3
• 极化表面积: 64.7 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: 0
• Log P: 1.55
• LOG S: -2.51
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3