1-(2-fluorophenyl)-3-(furan-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 505716
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: n1(nc(nc1COCC1OCCC1)c1occc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1COCC1CCCO1)c1ccco1
• InChI: InChI=1S/C18H18FN3O3/c19-14-6-1-2-7-15(14)22-17(12-23-11-13-5-3-9-24-13)20-18(21-22)16-8-4-10-25-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2
• InChIKey: QCYYVWYVXKBMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-(furan-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-(furan-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-(2-furyl)-5-[(tetrahydrofuran-2-ylmethoxy)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): 3.1777897
• LogD (pH = 7.4): 3.17779
• Log P: 3.17779
• 摩尔折射率: 100.761 cm^3
• 极化性: 35.06769 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6