2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 319769
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: n1c(c2oc(cc2)CSc2ncccn2)onc1C1COCC1
• Canonical SMILES: c1cnc(nc1)SCc1ccc(o1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C15H14N4O3S/c1-5-16-15(17-6-1)23-9-11-2-3-12(21-11)14-18-13(19-22-14)10-4-7-20-8-10/h1-3,5-6,10H,4,7-9H2
• InChIKey: KMBIODGHGJFEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-[({5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0942757
• LogD (pH = 7.4): 2.0943434
• Log P: 2.0943441
• 摩尔折射率: 96.8492 cm^3
• 极化性: 32.633053 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.54
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5