3-(oxan-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 603396
• 分子式: C15H16F3N3O3S
• 平均质量: 375.3660496
• 单一同位素质量: 375.08644705
• SMILES: c1(c2c3c(cs2)OCCO3)nc(nn1CC(F)(F)F)C1CCOCC1
• Canonical SMILES: FC(Cn1nc(nc1c1scc2c1OCCO2)C1CCOCC1)(F)F
• InChI: InChI=1S/C15H16F3N3O3S/c16-15(17,18)8-21-14(12-11-10(7-25-12)23-5-6-24-11)19-13(20-21)9-1-3-22-4-2-9/h7,9H,1-6,8H2
• InChIKey: AEZHVZURSYTZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5618932
• LogD (pH = 7.4): 2.5618982
• Log P: 2.5618982
• 摩尔折射率: 105.9096 cm^3
• 极化性: 31.727715 Å^3
• 极化表面积: 58.4 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: 2.63
• LOG S: -4.18
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4