3-{[1-(3-fluorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 541752
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(nc(n(n1)c1cc(F)ccc1)CN1C(=O)OCC1)C(c1ccccc1)O
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1CN1CCOC1=O)C(c1ccccc1)O
• InChI: InChI=1S/C19H17FN4O3/c20-14-7-4-8-15(11-14)24-16(12-23-9-10-27-19(23)26)21-18(22-24)17(25)13-5-2-1-3-6-13/h1-8,11,17,25H,9-10,12H2
• InChIKey: RJISJDTXTIMENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-fluorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-({1-(3-fluorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.367566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.927028
• LogD (pH = 7.4): 2.9270246
• Log P: 2.9270294
• 摩尔折射率: 96.2902 cm^3
• 极化性: 36.80781 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 2.75
• LOG S: -4.23
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5