3-[3-(oxolan-3-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 715356
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(c2c3c(cs2)OCCO3)nc(nn1c1cnccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1scc2c1OCCO2)c1cccnc1
• InChI: InChI=1S/C17H16N4O3S/c1-2-12(8-18-4-1)21-17(19-16(20-21)11-3-5-22-9-11)15-14-13(10-25-15)23-6-7-24-14/h1-2,4,8,10-11H,3,5-7,9H2
• InChIKey: GEZUXAOKOLBWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxolan-3-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-[3-(oxolan-3-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl]pyridine
• 别名: 3-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6793131
• LogD (pH = 7.4): 1.7570859
• Log P: 1.7581971
• 摩尔折射率: 103.0059 cm^3
• 极化性: 36.147198 Å^3
• 极化表面积: 71.29 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: 1.64
• LOG S: -3.2
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 3