3-(3-fluorophenoxymethyl)-5-(5-methoxyfuran-2-yl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 859204
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: c1(nc(nn1C)COc1cc(F)ccc1)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)c1nc(nn1C)COc1cccc(c1)F
• InChI: InChI=1S/C15H14FN3O3/c1-19-15(12-6-7-14(20-2)22-12)17-13(18-19)9-21-11-5-3-4-10(16)8-11/h3-8H,9H2,1-2H3
• InChIKey: ZAGQDGAEBHJUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-5-(5-methoxyfuran-2-yl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-5-(5-methoxyfuran-2-yl)-1-methyl-1,2,4-triazole
• 别名: 3-[(3-fluorophenoxy)methyl]-5-(5-methoxy-2-furyl)-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7060966
• LogD (pH = 7.4): 2.7060971
• Log P: 2.7060971
• 摩尔折射率: 98.1474 cm^3
• 极化性: 29.52129 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: 2.66
• LOG S: -3.68
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5