1-ethyl-3-(oxan-4-yl)-5-(5-phenoxyfuran-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 536864
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1oc(cc1)Oc1ccccc1
• Canonical SMILES: CCn1nc(nc1c1ccc(o1)Oc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H21N3O3/c1-2-22-19(20-18(21-22)14-10-12-23-13-11-14)16-8-9-17(25-16)24-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
• InChIKey: GNBOIOYVQVLUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-(5-phenoxyfuran-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-(5-phenoxyfuran-2-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-(5-phenoxy-2-furyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3765957
• LogD (pH = 7.4): 3.376599
• Log P: 3.376599
• 摩尔折射率: 115.2458 cm^3
• 极化性: 36.429375 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.97
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5