3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 775194
• 分子式: C13H12N4O3S
• 平均质量: 304.32438
• 单一同位素质量: 304.06301126
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H12N4O3S/c18-13-11-9(2-4-21-11)14-7-17(13)5-10-15-12(16-20-10)8-1-3-19-6-8/h2,4,7-8H,1,3,5-6H2
• InChIKey: UHNNHDJNZJUQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96785045
• LogD (pH = 7.4): 0.9678892
• Log P: 0.9678897
• 摩尔折射率: 77.8618 cm^3
• 极化性: 27.648453 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.52
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3