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

• ChemBase编号: 664861
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1(c(nc(n1)C1COCC1)Cc1c(onc1C)C)c1c(F)cccc1
• Canonical SMILES: Cc1onc(c1Cc1nc(nn1c1ccccc1F)C1CCOC1)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-14(12(2)25-22-11)9-17-20-18(13-7-8-24-10-13)21-23(17)16-6-4-3-5-15(16)19/h3-6,13H,7-10H2,1-2H3
• InChIKey: HCCNODWQGFNDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-fluorophenyl)-3-(tetrahydrofuran-3-yl)-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): 2.8481128
• LogD (pH = 7.4): 2.8482342
• Log P: 2.8482358
• 摩尔折射率: 92.7761 cm^3
• 极化性: 34.345455 Å^3
• 极化表面积: 65.97 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: 2.22
• LOG S: -3.59
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4