5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 314821
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: n1c(noc1Cc1onc(c1)C)Cc1sccc1
• Canonical SMILES: Cc1noc(c1)Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C12H11N3O2S/c1-8-5-9(16-14-8)6-12-13-11(15-17-12)7-10-3-2-4-18-10/h2-5H,6-7H2,1H3
• InChIKey: QETYUKSCOVRTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[(3-methyl-5-isoxazolyl)methyl]-3-(2-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5765212
• LogD (pH = 7.4): 2.576534
• Log P: 2.5765343
• 摩尔折射率: 67.9839 cm^3
• 极化性: 24.650564 Å^3
• 极化表面积: 64.95 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: 1.75
• LOG S: -2.6
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4