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

• ChemBase编号: 855980
• 分子式: C12H10N4OS
• 平均质量: 258.299
• 单一同位素质量: 258.05753196
• SMILES: n1c(noc1Cc1nc(sc1)C)c1ccncc1
• Canonical SMILES: Cc1scc(n1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C12H10N4OS/c1-8-14-10(7-18-8)6-11-15-12(16-17-11)9-2-4-13-5-3-9/h2-5,7H,6H2,1H3
• InChIKey: QERLIEVLSJNQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[(2-methyl-1,3-thiazol-4-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): 2.1063988
• LogD (pH = 7.4): 2.1085932
• Log P: 2.1086214
• 摩尔折射率: 78.368 cm^3
• 极化性: 25.739746 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: 1.68
• LOG S: -2.52
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3