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

• ChemBase编号: 493907
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1c(noc1CCc1c(ncs1)C)c1ccncc1
• Canonical SMILES: Cc1ncsc1CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H12N4OS/c1-9-11(19-8-15-9)2-3-12-16-13(17-18-12)10-4-6-14-7-5-10/h4-8H,2-3H2,1H3
• InChIKey: KYYMNPLMZSAKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.2759314
• LogD (pH = 7.4): 2.278177
• Log P: 2.2782056
• 摩尔折射率: 83.4299 cm^3
• 极化性: 27.495884 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.8
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4